2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile

C13H17NS2 — CID 107749319

IUPAC2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(SC(C)C(C)C)c1C#N
InChIInChI=1S/C13H17NS2/c1-9(2)10(3)16-13-7-5-6-12(15-4)11(13)8-14/h5-7,9-10H,1-4H3
InChIKeyQUKOBNCMACSYKB-UHFFFAOYSA-N
MW251.42 g/mol
LogP4.42
Rot. Bonds4

About 2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile

2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile (PubChem CID 107749319) has the molecular formula C13H17NS2 and a molecular weight of 251.42 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile
PubChem CID107749319
Molecular FormulaC13H17NS2
Molecular Weight251.42 g/mol
Exact Mass251.08
IUPAC Name2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(SC(C)C(C)C)c1C#N
InChIInChI=1S/C13H17NS2/c1-9(2)10(3)16-13-7-5-6-12(15-4)11(13)8-14/h5-7,9-10H,1-4H3
InChIKeyQUKOBNCMACSYKB-UHFFFAOYSA-N
XLogP4.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 107770602
2-iodo-6-methylsulfanylbenzonitrile
CID 90127102
2-methylsulfanyl-6-pyridin-4-ylsulfanylbenzonitrile
CID 113385911
2-(3,3-dimethylbutan-2-ylamino)-6-methylsulfanylbenzonitrile
CID 113457810
2-bromo-6-propan-2-ylsulfanylbenzonitrile
CID 114884205
2,6-bis[(2-chlorophenyl)sulfanyl]benzonitrile
CID 10249651
3-methyl-2-(3-methylbutan-2-ylsulfanyl)benzonitrile
CID 107749340
2,6-bis(phenylsulfanyl)benzonitrile
CID 139640767
2-[2-cyanoethyl(propan-2-yl)amino]-6-methylsulfanylbenzonitrile
CID 113385454
3-(2-cyano-3-methylsulfanylanilino)-2-methylbutanoic acid
CID 113416001
2-(2-methyloxolan-3-yl)sulfanyl-6-methylsulfanylbenzonitrile
CID 107749233
2-(3-amino-5-methylpyrazol-1-yl)-6-methylsulfanylbenzonitrile
CID 114253381

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile (CID 107749319) is 2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile is CSc1cccc(SC(C)C(C)C)c1C#N.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile?
The InChIKey is QUKOBNCMACSYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS2/c1-9(2)10(3)16-13-7-5-6-12(15-4)11(13)8-14/h5-7,9-10H,1-4H3.
What are the key properties of 2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile?
2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile has a molecular weight of 251.42 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfanyl)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 107749319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).