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Methyl 6-isothiocyanatohexanoate

CAT: 0926-RAA42487-01Size: 0.5 gDry Ice: NoHazardous: No
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CAT#:0926-RAA42487-01Size:0.5 g
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CAS Number
16424-87-6
MDL Number
MFCD02712919
Smiles
COC (=O) CCCCCN=C=S
Molecular Formula
C8H13NO2S
Molecular Weight
187.26 g/mol
Controlled
No

Chemical Information

Methyl 6-isothiocyanatohexanoate
CAS Number16424-87-6
PubChem CID2330679
IUPAC Namemethyl 6-isothiocyanatohexanoate
Molecular FormulaC8H13NO2S
Molecular Weight187.26
XLogP2.5
Topological Polar Surface Area70.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count12
Formal Charge0
Complexity176
SMILES
COC(=O)CCCCCN=C=S
InChI
InChI=1S/C8H13NO2S/c1-11-8(10)5-3-2-4-6-9-7-12/h2-6H2,1H3
InChIKey
ARBFBXWBDZCPFW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 6-isothiocyanatohexanoate
CAS: 16424-87-6
CID: 2330679
Formula: C8H13NO2S
MW: 187.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight187.26
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass187.06669983
Monoisotopic Mass187.06669983
Topological Polar Surface Area70.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity176
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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