2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile

C13H17NOS — CID 117035623

IUPAC2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile
SMILESCOc1ccc(SC(C#N)C(C)C)cc1C
InChIInChI=1S/C13H17NOS/c1-9(2)13(8-14)16-11-5-6-12(15-4)10(3)7-11/h5-7,9,13H,1-4H3
InChIKeySXVPAENUVZWUHT-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.64
Rot. Bonds4

About 2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile

2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile (PubChem CID 117035623) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile
PubChem CID117035623
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile
SMILESCOc1ccc(SC(C#N)C(C)C)cc1C
InChIInChI=1S/C13H17NOS/c1-9(2)13(8-14)16-11-5-6-12(15-4)10(3)7-11/h5-7,9,13H,1-4H3
InChIKeySXVPAENUVZWUHT-UHFFFAOYSA-N
XLogP3.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxy-3-methylphenyl)sulfanyl-N,3-dimethylbutan-1-amine
CID 117035507
2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile
CID 117035627
4-(2,2-dimethylpropylsulfanyl)-1-methoxy-2-methylbenzene
CID 170743959
1-methoxy-2-methyl-4-(methyldisulfanyl)benzene
CID 58500296
4-(4-methoxy-3-methylphenyl)sulfanyl-2-methylphenol
CID 54033630
2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid
CID 117035324
S-(4-methoxy-3-methylphenyl) methanethioate
CID 117033657
(4-methoxy-3-methylphenyl)sulfanylhydrazine
CID 117036006
2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine
CID 117035475
2-(4-methoxy-3-methylphenyl)-4-methyl-3-oxopentanenitrile
CID 82115822
3-(4-methoxy-3-methylphenyl)sulfanyl-2,2-dimethylpropan-1-amine
CID 117032776
3-(4-methoxy-3-methylphenyl)sulfanylcyclobutan-1-amine
CID 117033278

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile?
The IUPAC name of 2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile (CID 117035623) is 2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile.
What is the SMILES notation for 2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile?
The canonical SMILES for 2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile is COc1ccc(SC(C#N)C(C)C)cc1C.
What is the InChIKey of 2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile?
The InChIKey is SXVPAENUVZWUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9(2)13(8-14)16-11-5-6-12(15-4)10(3)7-11/h5-7,9,13H,1-4H3.
What are the key properties of 2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile?
2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile has a molecular weight of 235.35 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile is sourced from PubChem (CID 117035623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).