3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile

C8H9ClN2S2 — CID 130685863

IUPAC3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile
SMILESCC(C)CSc1snc(Cl)c1C#N
InChIInChI=1S/C8H9ClN2S2/c1-5(2)4-12-8-6(3-10)7(9)11-13-8/h5H,4H2,1-2H3
InChIKeyFOFQWOJKTPEBRV-UHFFFAOYSA-N
MW232.76 g/mol
LogP3.42
Rot. Bonds3

About 3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile

3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile (PubChem CID 130685863) has the molecular formula C8H9ClN2S2 and a molecular weight of 232.76 g/mol. Its IUPAC name is 3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile
PubChem CID130685863
Molecular FormulaC8H9ClN2S2
Molecular Weight232.76 g/mol
Exact Mass231.99
IUPAC Name3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile
SMILESCC(C)CSc1snc(Cl)c1C#N
InChIInChI=1S/C8H9ClN2S2/c1-5(2)4-12-8-6(3-10)7(9)11-13-8/h5H,4H2,1-2H3
InChIKeyFOFQWOJKTPEBRV-UHFFFAOYSA-N
XLogP3.42
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.76
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile (CID 130685863) is 3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile is CC(C)CSc1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile?
The InChIKey is FOFQWOJKTPEBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2S2/c1-5(2)4-12-8-6(3-10)7(9)11-13-8/h5H,4H2,1-2H3.
What are the key properties of 3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile has a molecular weight of 232.76 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 130685863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).