4-butylsulfanylbenzonitrile

C11H13NS — CID 11019672

IUPAC4-butylsulfanylbenzonitrile
SMILESCCCCSc1ccc(C#N)cc1
InChIInChI=1S/C11H13NS/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7H,2-3,8H2,1H3
InChIKeyFFWRBESWIAGQMC-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.45
Rot. Bonds4

About 4-butylsulfanylbenzonitrile

4-butylsulfanylbenzonitrile (PubChem CID 11019672) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 4-butylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-butylsulfanylbenzonitrile
PubChem CID11019672
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name4-butylsulfanylbenzonitrile
SMILESCCCCSc1ccc(C#N)cc1
InChIInChI=1S/C11H13NS/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7H,2-3,8H2,1H3
InChIKeyFFWRBESWIAGQMC-UHFFFAOYSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-(Methylsulfonyl)benzonitrile
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4-(Isopropylthio)-2-(trifluoromethyl)benzonitrile
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Mecaptid
CID 168679
4-(Methylthio)benzonitrile
CID 590960
4-(Propylthio)-2-(trifluoromethyl)benzonitrile
CID 43138589
4-(Butylthio)-2-(trifluoromethyl)benzonitrile
CID 43615786
4-(Isopentylthio)-2-(trifluoromethyl)benzonitrile
CID 44564659
Tocris-1744
CID 6604905
4-Benzylsulfanylbenzene-1,2-dicarbonitrile
CID 11276756

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanylbenzonitrile?
The IUPAC name of 4-butylsulfanylbenzonitrile (CID 11019672) is 4-butylsulfanylbenzonitrile.
What is the SMILES notation for 4-butylsulfanylbenzonitrile?
The canonical SMILES for 4-butylsulfanylbenzonitrile is CCCCSc1ccc(C#N)cc1.
What is the InChIKey of 4-butylsulfanylbenzonitrile?
The InChIKey is FFWRBESWIAGQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7H,2-3,8H2,1H3.
What are the key properties of 4-butylsulfanylbenzonitrile?
4-butylsulfanylbenzonitrile has a molecular weight of 191.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanylbenzonitrile is sourced from PubChem (CID 11019672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).