2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile

C13H15NS — CID 116836984

IUPAC2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile
SMILESCC(C)Sc1ccc(C2CC2C#N)cc1
InChIInChI=1S/C13H15NS/c1-9(2)15-12-5-3-10(4-6-12)13-7-11(13)8-14/h3-6,9,11,13H,7H2,1-2H3
InChIKeyOKCKZXPUJZUOSD-UHFFFAOYSA-N
MW217.34 g/mol
LogP3.81
Rot. Bonds3

About 2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile

2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile (PubChem CID 116836984) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile
PubChem CID116836984
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile
SMILESCC(C)Sc1ccc(C2CC2C#N)cc1
InChIInChI=1S/C13H15NS/c1-9(2)15-12-5-3-10(4-6-12)13-7-11(13)8-14/h3-6,9,11,13H,7H2,1-2H3
InChIKeyOKCKZXPUJZUOSD-UHFFFAOYSA-N
XLogP3.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2S)-2-phenylcyclopropane-1-carbonitrile
CID 6427548
2-(4-propan-2-ylsulfanylphenyl)aziridine
CID 82469044
2-methyl-3-(4-propan-2-ylsulfanylphenyl)oxirane
CID 116863490
3-(4-propan-2-ylsulfanylphenyl)oxetane-3-carbonitrile
CID 116873187
4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile
CID 121199405
2-(3-bromophenyl)cyclopropane-1-carbonitrile
CID 82080179
2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116836919
2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclopropane-1-carbonitrile
CID 116836992
2,2-dimethyl-3-(methylamino)-3-(4-propan-2-ylsulfanylphenyl)propanenitrile
CID 116955745
5-propan-2-ylsulfanylpyridine-2-carbonitrile
CID 115489961
(1S)-1-(4-propan-2-ylsulfanylphenyl)ethanol
CID 78951591
2-(4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 172635786

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile?
The IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile (CID 116836984) is 2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile is CC(C)Sc1ccc(C2CC2C#N)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile?
The InChIKey is OKCKZXPUJZUOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-9(2)15-12-5-3-10(4-6-12)13-7-11(13)8-14/h3-6,9,11,13H,7H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile?
2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile has a molecular weight of 217.34 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 116836984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).