2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile

C10H14N2S2 — CID 65137613

IUPAC2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile
SMILESCC(C)CSCc1nc(CC#N)cs1
InChIInChI=1S/C10H14N2S2/c1-8(2)5-13-7-10-12-9(3-4-11)6-14-10/h6,8H,3,5,7H2,1-2H3
InChIKeyOAEAOFJIIOATKM-UHFFFAOYSA-N
MW226.37 g/mol
LogP3.10
Rot. Bonds5

About 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile

2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile (PubChem CID 65137613) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile
PubChem CID65137613
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile
SMILESCC(C)CSCc1nc(CC#N)cs1
InChIInChI=1S/C10H14N2S2/c1-8(2)5-13-7-10-12-9(3-4-11)6-14-10/h6,8H,3,5,7H2,1-2H3
InChIKeyOAEAOFJIIOATKM-UHFFFAOYSA-N
XLogP3.10
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile (CID 65137613) is 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile is CC(C)CSCc1nc(CC#N)cs1.
What is the InChIKey of 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is OAEAOFJIIOATKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c1-8(2)5-13-7-10-12-9(3-4-11)6-14-10/h6,8H,3,5,7H2,1-2H3.
What are the key properties of 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile?
2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 226.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 65137613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).