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

C9H11ClN2S2 — CID 133429921

IUPAC3-chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile
SMILESCCC(C)CSc1snc(Cl)c1C#N
InChIInChI=1S/C9H11ClN2S2/c1-3-6(2)5-13-9-7(4-11)8(10)12-14-9/h6H,3,5H2,1-2H3
InChIKeyNZUCKVBKCRTBBZ-UHFFFAOYSA-N
MW246.79 g/mol
LogP3.81
Rot. Bonds4

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

3-chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile (PubChem CID 133429921) has the molecular formula C9H11ClN2S2 and a molecular weight of 246.79 g/mol. Its IUPAC name is 3-chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile
PubChem CID133429921
Molecular FormulaC9H11ClN2S2
Molecular Weight246.79 g/mol
Exact Mass246.01
IUPAC Name3-chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile
SMILESCCC(C)CSc1snc(Cl)c1C#N
InChIInChI=1S/C9H11ClN2S2/c1-3-6(2)5-13-9-7(4-11)8(10)12-14-9/h6H,3,5H2,1-2H3
InChIKeyNZUCKVBKCRTBBZ-UHFFFAOYSA-N
XLogP3.81
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.79
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-Bis(propylthio)-4-isothiazolecarbonitrile
CID 612236
4-Isothiazolecarbonitrile, 3-((cyanomethyl)thio)-5-(propylthio)-
CID 3077779
4-Isothiazolecarbonitrile, 5-((cyanomethyl)thio)-3-(propylthio)-
CID 3077801
3,5-Bis(ethylthio)-4-isothiazolecarbonitrile
CID 615499
3-Chloro-5-(methylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 3370610
4-Isothiazolecarbonitrile, 5-(methylthio)-3-(propylthio)-
CID 604841
5-Chloro-3-(methylthio)-4-isothiazolecarbonitrile
CID 605401
4-Isothiazolecarbonitrile, 3-(ethylthio)-5-(methylthio)-
CID 612206
4-Isothiazolecarbonitrile, 5-(ethylthio)-3-(methylthio)-
CID 612243
3-(Methylthio)-5-(propylthio)-4-isothiazolecarbonitrile
CID 615481
3,5-Bis(propan-2-ylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 157724494
3-Chloro-5-(2-methylpropylsulfanyl)-1,2-thiazole-4-carbonitrile
CID 130685863

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile (CID 133429921) is 3-chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile is CCC(C)CSc1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile?
The InChIKey is NZUCKVBKCRTBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S2/c1-3-6(2)5-13-9-7(4-11)8(10)12-14-9/h6H,3,5H2,1-2H3.
What are the key properties of 3-chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile has a molecular weight of 246.79 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-methylbutylsulfanyl)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133429921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).