2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile

C8H10N2O2S2 — CID 82426411

IUPAC2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile
SMILESCc1nc(CS(C)(=O)=O)sc1CC#N
InChIInChI=1S/C8H10N2O2S2/c1-6-7(3-4-9)13-8(10-6)5-14(2,11)12/h3,5H2,1-2H3
InChIKeyDBTBMMZNSCIAON-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.06
Rot. Bonds3

About 2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile

2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile (PubChem CID 82426411) has the molecular formula C8H10N2O2S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile
PubChem CID82426411
Molecular FormulaC8H10N2O2S2
Molecular Weight230.31 g/mol
Exact Mass230.02
IUPAC Name2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile
SMILESCc1nc(CS(C)(=O)=O)sc1CC#N
InChIInChI=1S/C8H10N2O2S2/c1-6-7(3-4-9)13-8(10-6)5-14(2,11)12/h3,5H2,1-2H3
InChIKeyDBTBMMZNSCIAON-UHFFFAOYSA-N
XLogP1.06
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile?
The IUPAC name of 2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile (CID 82426411) is 2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile is Cc1nc(CS(C)(=O)=O)sc1CC#N.
What is the InChIKey of 2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile?
The InChIKey is DBTBMMZNSCIAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S2/c1-6-7(3-4-9)13-8(10-6)5-14(2,11)12/h3,5H2,1-2H3.
What are the key properties of 2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile?
2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile is sourced from PubChem (CID 82426411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).