2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile

C13H12N2O2S2 — CID 82423229

IUPAC2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)Cc2ncc(CC#N)s2)cc1
InChIInChI=1S/C13H12N2O2S2/c1-10-2-4-12(5-3-10)19(16,17)9-13-15-8-11(18-13)6-7-14/h2-5,8H,6,9H2,1H3
InChIKeyODKGZTONVPXTCT-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.49
Rot. Bonds4

About 2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile

2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82423229) has the molecular formula C13H12N2O2S2 and a molecular weight of 292.39 g/mol. Its IUPAC name is 2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile
PubChem CID82423229
Molecular FormulaC13H12N2O2S2
Molecular Weight292.39 g/mol
Exact Mass292.03
IUPAC Name2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)Cc2ncc(CC#N)s2)cc1
InChIInChI=1S/C13H12N2O2S2/c1-10-2-4-12(5-3-10)19(16,17)9-13-15-8-11(18-13)6-7-14/h2-5,8H,6,9H2,1H3
InChIKeyODKGZTONVPXTCT-UHFFFAOYSA-N
XLogP2.49
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile (CID 82423229) is 2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile is Cc1ccc(S(=O)(=O)Cc2ncc(CC#N)s2)cc1.
What is the InChIKey of 2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is ODKGZTONVPXTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S2/c1-10-2-4-12(5-3-10)19(16,17)9-13-15-8-11(18-13)6-7-14/h2-5,8H,6,9H2,1H3.
What are the key properties of 2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile?
2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 292.39 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82423229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).