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

C9H11ClN2S2 — CID 133428138

IUPAC3-chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile
SMILESCC(C)C(C)Sc1snc(Cl)c1C#N
InChIInChI=1S/C9H11ClN2S2/c1-5(2)6(3)13-9-7(4-11)8(10)12-14-9/h5-6H,1-3H3
InChIKeyHPPXAOYSOKBTFU-UHFFFAOYSA-N
MW246.79 g/mol
LogP3.80
Rot. Bonds3

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

3-chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile (PubChem CID 133428138) has the molecular formula C9H11ClN2S2 and a molecular weight of 246.79 g/mol. Its IUPAC name is 3-chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile
PubChem CID133428138
Molecular FormulaC9H11ClN2S2
Molecular Weight246.79 g/mol
Exact Mass246.01
IUPAC Name3-chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile
SMILESCC(C)C(C)Sc1snc(Cl)c1C#N
InChIInChI=1S/C9H11ClN2S2/c1-5(2)6(3)13-9-7(4-11)8(10)12-14-9/h5-6H,1-3H3
InChIKeyHPPXAOYSOKBTFU-UHFFFAOYSA-N
XLogP3.80
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.79
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile (CID 133428138) is 3-chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile is CC(C)C(C)Sc1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile?
The InChIKey is HPPXAOYSOKBTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S2/c1-5(2)6(3)13-9-7(4-11)8(10)12-14-9/h5-6H,1-3H3.
What are the key properties of 3-chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile has a molecular weight of 246.79 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-methylbutan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133428138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).