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3-Carboxypropyl disulfide

CAT: 0286-C05460-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0286-C05460-01Size:1 g
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CAS Number
2906-60-7
Synonyms
4,4-Dithiodibutyric acid
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00004406
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

4,4'-Dithiodibutyric acid

4,4'-disulfanyldibutanoic acid is an organic disulfide resulting from the formal oxidative dimerisation of 4-sulfanylbutanoic acid. It is an organic disulfide and a dicarboxylic acid. It is functionally related to a 4-sulfanylbutanoic acid. It is a conjugate acid of a 4,4'-disulfanyldibutanoate.

CAS Number2906-60-7
PubChem CID76196
IUPAC Name4-(3-carboxypropyldisulfanyl)butanoic acid
Molecular FormulaC8H14O4S2
Molecular Weight238.3
XLogP0.6
Topological Polar Surface Area125
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count14
Formal Charge0
Complexity164
SMILES
C(CC(=O)O)CSSCCCC(=O)O
InChI
InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKey
YYSCJLLOWOUSHH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,4'-Dithiodibutyric acid
CAS: 2906-60-7
CID: 76196
Formula: C8H14O4S2
MW: 238.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight238.3
XLogP30.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass238.03335127
Monoisotopic Mass238.03335127
Topological Polar Surface Area125 Ų
Heavy Atom Count14
Formal Charge0
Complexity164
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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