2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile

C11H8N2S2 — CID 82423185

IUPAC2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(CSc2ccccc2)s1
InChIInChI=1S/C11H8N2S2/c12-6-10-7-13-11(15-10)8-14-9-4-2-1-3-5-9/h1-5,7H,8H2
InChIKeyNWUAXHVAXDCUOZ-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.31
Rot. Bonds3

About 2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile

2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile (PubChem CID 82423185) has the molecular formula C11H8N2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile
PubChem CID82423185
Molecular FormulaC11H8N2S2
Molecular Weight232.33 g/mol
Exact Mass232.01
IUPAC Name2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(CSc2ccccc2)s1
InChIInChI=1S/C11H8N2S2/c12-6-10-7-13-11(15-10)8-14-9-4-2-1-3-5-9/h1-5,7H,8H2
InChIKeyNWUAXHVAXDCUOZ-UHFFFAOYSA-N
XLogP3.31
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile (CID 82423185) is 2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile is N#Cc1cnc(CSc2ccccc2)s1.
What is the InChIKey of 2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is NWUAXHVAXDCUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S2/c12-6-10-7-13-11(15-10)8-14-9-4-2-1-3-5-9/h1-5,7H,8H2.
What are the key properties of 2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile?
2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 232.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylsulfanylmethyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82423185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).