3,3'-Thiodipropanoic acid

CAT: 0127-OR93656-01Size: 500 gDry Ice: NoHazardous: No

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CAT#:0127-OR93656-01Size:500 g

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CAS Number

111-17-1

MDL Number

MFCD00002781

Purity

99%

Smiles

O=C(O)CCSCCC(O)=O

Chemical Information

Thiodipropionic Acid

3,3'-Thiobispropanoic acid is a dicarboxylic acid.

CAS Number	111-17-1
PubChem CID	8096
IUPAC Name	3-(2-carboxyethylsulfanyl)propanoic acid
Molecular Formula	C6H10O4S
Molecular Weight	178.21
XLogP	-0.1
Topological Polar Surface Area	99.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	11
Formal Charge	0
Complexity	130

SMILES

C(CSCCC(=O)O)C(=O)O

InChI

InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)

InChIKey

ODJQKYXPKWQWNK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 111-17-1

CID: 8096

Formula: C6H10O4S

MW: 178.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.21
XLogP3	-0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	178.02997997
Monoisotopic Mass	178.02997997
Topological Polar Surface Area	99.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	130
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC7820A-01	3,3,3-Trifluoropropanoic acid
OR1010724-01	3,3,3-Triphenylpropanoic Acid
OR1074931-01	3,3',3''-Phosphinetriyltripropanoic acid
OR1072752-01	3,3',3''-Phosphoryltripropanoic acid
OR1026809-01	3,3',3''-Nitrilotripropanoic Acid
OR1049098-01	3,3-Dibromoacrylic acid
BUP18225	3,3-Dimethylglutaric acid
OR83892-01	3,3-Dimethoxypropanoic acid
OR74605-01	3,3-Dimethoxycyclobutanecarboxylic acid
OR1010741-01	3,3’-Disulfanediyldibenzoic Acid

Catalog	Name
HY-W016614	3,3'-Thiodipropanoic acid
HY-W127810-01	3,3',3''-Nitrilotripropionic Acid
79	3,3,3-Trifluoropropionic acid
426797-01	3,3,3-Trifluoropropanoic Acid
AAA90091-01	3,3,3-Triphenylpropionic Acid
JH920405	3,3',3''-phosphinylidynetrisPropanoic acid
C7173-500	3,3-Dimethylglutaric acid
FAA96183-01	3,3-oxydipropanoic acid
TRC-D445368-10MG	3,3-Difluorocyclopentanecarboxylic Acid
TRC-D491725-25G	3,3-Diphenylpropionic Acid