4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile

C13H17NOS — CID 65176494

IUPAC4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile
SMILESCOc1cccc(SCCC(C)(C)C#N)c1
InChIInChI=1S/C13H17NOS/c1-13(2,10-14)7-8-16-12-6-4-5-11(9-12)15-3/h4-6,9H,7-8H2,1-3H3
InChIKeyGUZJXRULQFKEDP-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.73
Rot. Bonds5

About 4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile

4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile (PubChem CID 65176494) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile
PubChem CID65176494
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile
SMILESCOc1cccc(SCCC(C)(C)C#N)c1
InChIInChI=1S/C13H17NOS/c1-13(2,10-14)7-8-16-12-6-4-5-11(9-12)15-3/h4-6,9H,7-8H2,1-3H3
InChIKeyGUZJXRULQFKEDP-UHFFFAOYSA-N
XLogP3.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile
CID 65176604
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66349283
4-[3-(ethylaminomethyl)phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66347460
6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712580
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 65251700
4-(3,4-difluorophenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176383
4-(3-methoxy-N-methylanilino)-2,2-dimethylbutanenitrile
CID 65251156
2-(cyclopropylamino)-4-(3-methoxyphenyl)sulfanyl-2-methylbutan-1-ol
CID 64807612
4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile
CID 65248514
5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257858
N-ethyl-3-(3-methoxyphenyl)sulfanylpropan-1-amine
CID 61385948

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile (CID 65176494) is 4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile is COc1cccc(SCCC(C)(C)C#N)c1.
What is the InChIKey of 4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile?
The InChIKey is GUZJXRULQFKEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-13(2,10-14)7-8-16-12-6-4-5-11(9-12)15-3/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile?
4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile has a molecular weight of 235.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65176494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).