2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile

C8H9ClN2S2 — CID 130561028

IUPAC2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile
SMILESCC(C)(C)Sc1nc(Cl)c(C#N)s1
InChIInChI=1S/C8H9ClN2S2/c1-8(2,3)13-7-11-6(9)5(4-10)12-7/h1-3H3
InChIKeyQVDDTBBOVTZPNE-UHFFFAOYSA-N
MW232.76 g/mol
LogP3.56
Rot. Bonds1

About 2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile

2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile (PubChem CID 130561028) has the molecular formula C8H9ClN2S2 and a molecular weight of 232.76 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile
PubChem CID130561028
Molecular FormulaC8H9ClN2S2
Molecular Weight232.76 g/mol
Exact Mass231.99
IUPAC Name2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile
SMILESCC(C)(C)Sc1nc(Cl)c(C#N)s1
InChIInChI=1S/C8H9ClN2S2/c1-8(2,3)13-7-11-6(9)5(4-10)12-7/h1-3H3
InChIKeyQVDDTBBOVTZPNE-UHFFFAOYSA-N
XLogP3.56
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.76
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile (CID 130561028) is 2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile is CC(C)(C)Sc1nc(Cl)c(C#N)s1.
What is the InChIKey of 2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile?
The InChIKey is QVDDTBBOVTZPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2S2/c1-8(2,3)13-7-11-6(9)5(4-10)12-7/h1-3H3.
What are the key properties of 2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile?
2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile has a molecular weight of 232.76 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-4-chloro-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 130561028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).