2-(2-butylsulfanylphenyl)prop-2-enenitrile

C13H15NS — CID 155775238

IUPAC2-(2-butylsulfanylphenyl)prop-2-enenitrile
SMILESC=C(C#N)c1ccccc1SCCCC
InChIInChI=1S/C13H15NS/c1-3-4-9-15-13-8-6-5-7-12(13)11(2)10-14/h5-8H,2-4,9H2,1H3
InChIKeyFILIAQYJPRPVMS-UHFFFAOYSA-N
MW217.34 g/mol
LogP4.12
Rot. Bonds5

About 2-(2-butylsulfanylphenyl)prop-2-enenitrile

2-(2-butylsulfanylphenyl)prop-2-enenitrile (PubChem CID 155775238) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-(2-butylsulfanylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-butylsulfanylphenyl)prop-2-enenitrile
PubChem CID155775238
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name2-(2-butylsulfanylphenyl)prop-2-enenitrile
SMILESC=C(C#N)c1ccccc1SCCCC
InChIInChI=1S/C13H15NS/c1-3-4-9-15-13-8-6-5-7-12(13)11(2)10-14/h5-8H,2-4,9H2,1H3
InChIKeyFILIAQYJPRPVMS-UHFFFAOYSA-N
XLogP4.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(tricosylsulfanyl)benzene
CID 91011021
prop-2-enyl 2-pentylsulfanylbenzoate
CID 70399381
2-tetracosylsulfanylphenol
CID 139712021
(1S)-1-(2-butylsulfanylphenyl)propan-1-ol
CID 103960769
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
N,N-bis(cyanomethyl)-2-propylsulfanylbenzamide
CID 17310338
1-methylsulfanyl-2-pentylsulfanylbenzene
CID 91655922
N-pentyl-2-propylsulfanylbenzamide
CID 17310366
1-bromo-2-pentylsulfanylbenzene
CID 91658468
1-methyl-2-undecylsulfanylbenzene
CID 173415196
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
(2-butylsulfanylphenyl) trifluoromethanesulfonate
CID 162535472

Frequently Asked Questions

What is the IUPAC name of 2-(2-butylsulfanylphenyl)prop-2-enenitrile?
The IUPAC name of 2-(2-butylsulfanylphenyl)prop-2-enenitrile (CID 155775238) is 2-(2-butylsulfanylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(2-butylsulfanylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(2-butylsulfanylphenyl)prop-2-enenitrile is C=C(C#N)c1ccccc1SCCCC.
What is the InChIKey of 2-(2-butylsulfanylphenyl)prop-2-enenitrile?
The InChIKey is FILIAQYJPRPVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-3-4-9-15-13-8-6-5-7-12(13)11(2)10-14/h5-8H,2-4,9H2,1H3.
What are the key properties of 2-(2-butylsulfanylphenyl)prop-2-enenitrile?
2-(2-butylsulfanylphenyl)prop-2-enenitrile has a molecular weight of 217.34 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylsulfanylphenyl)prop-2-enenitrile is sourced from PubChem (CID 155775238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).