2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile

C11H10N2S2 — CID 975846

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSC1=NCCS1
InChIInChI=1S/C11H10N2S2/c12-7-9-3-1-2-4-10(9)8-15-11-13-5-6-14-11/h1-4H,5-6,8H2
InChIKeyCYFHXJPQXDGLAS-UHFFFAOYSA-N
MW234.35 g/mol
LogP2.89
Rot. Bonds2

About 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile (PubChem CID 975846) has the molecular formula C11H10N2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
PubChem CID975846
Molecular FormulaC11H10N2S2
Molecular Weight234.35 g/mol
Exact Mass234.03
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSC1=NCCS1
InChIInChI=1S/C11H10N2S2/c12-7-9-3-1-2-4-10(9)8-15-11-13-5-6-14-11/h1-4H,5-6,8H2
InChIKeyCYFHXJPQXDGLAS-UHFFFAOYSA-N
XLogP2.89
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile (CID 975846) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile is N#Cc1ccccc1CSC1=NCCS1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is CYFHXJPQXDGLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S2/c12-7-9-3-1-2-4-10(9)8-15-11-13-5-6-14-11/h1-4H,5-6,8H2.
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 234.35 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 975846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).