2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile

C11H7ClN2O2S3 — CID 4963851

IUPAC2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1
InChIInChI=1S/C11H7ClN2O2S3/c12-9-10(14-11(18-9)17-7-6-13)19(15,16)8-4-2-1-3-5-8/h1-5H,7H2
InChIKeySPUQNYDPPLQLCG-UHFFFAOYSA-N
MW330.84 g/mol
LogP3.24
Rot. Bonds4

About 2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile

2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile (PubChem CID 4963851) has the molecular formula C11H7ClN2O2S3 and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile
PubChem CID4963851
Molecular FormulaC11H7ClN2O2S3
Molecular Weight330.84 g/mol
Exact Mass329.94
IUPAC Name2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1
InChIInChI=1S/C11H7ClN2O2S3/c12-9-10(14-11(18-9)17-7-6-13)19(15,16)8-4-2-1-3-5-8/h1-5H,7H2
InChIKeySPUQNYDPPLQLCG-UHFFFAOYSA-N
XLogP3.24
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile (CID 4963851) is 2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile is N#CCSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is SPUQNYDPPLQLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2S3/c12-9-10(14-11(18-9)17-7-6-13)19(15,16)8-4-2-1-3-5-8/h1-5H,7H2.
What are the key properties of 2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile?
2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 330.84 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)-5-chloro-1,3-thiazol-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 4963851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).