2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile

C11H10BrNS — CID 139616155

IUPAC2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile
SMILESCCC(C#N)=CSc1ccc(Br)cc1
InChIInChI=1S/C11H10BrNS/c1-2-9(7-13)8-14-11-5-3-10(12)4-6-11/h3-6,8H,2H2,1H3
InChIKeyNLMWIPVZHVZOJX-UHFFFAOYSA-N
MW268.18 g/mol
LogP4.36
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile

2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile (PubChem CID 139616155) has the molecular formula C11H10BrNS and a molecular weight of 268.18 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile
PubChem CID139616155
Molecular FormulaC11H10BrNS
Molecular Weight268.18 g/mol
Exact Mass266.97
IUPAC Name2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile
SMILESCCC(C#N)=CSc1ccc(Br)cc1
InChIInChI=1S/C11H10BrNS/c1-2-9(7-13)8-14-11-5-3-10(12)4-6-11/h3-6,8H,2H2,1H3
InChIKeyNLMWIPVZHVZOJX-UHFFFAOYSA-N
XLogP4.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile (CID 139616155) is 2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile is CCC(C#N)=CSc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile?
The InChIKey is NLMWIPVZHVZOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNS/c1-2-9(7-13)8-14-11-5-3-10(12)4-6-11/h3-6,8H,2H2,1H3.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile?
2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile has a molecular weight of 268.18 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethylidene]butanenitrile is sourced from PubChem (CID 139616155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).