2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile

C10H10ClNOS — CID 81122862

IUPAC2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1cc(OC)cs1
InChIInChI=1S/C10H10ClNOS/c1-3-7(5-12)10(11)9-4-8(13-2)6-14-9/h4,6H,3H2,1-2H3
InChIKeyMCVOYILDSCXPSQ-UHFFFAOYSA-N
MW227.72 g/mol
LogP3.64
Rot. Bonds3

About 2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile

2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile (PubChem CID 81122862) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is 2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile.

Molecular Properties

Compound Name2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile
PubChem CID81122862
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC Name2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1cc(OC)cs1
InChIInChI=1S/C10H10ClNOS/c1-3-7(5-12)10(11)9-4-8(13-2)6-14-9/h4,6H,3H2,1-2H3
InChIKeyMCVOYILDSCXPSQ-UHFFFAOYSA-N
XLogP3.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile?
The IUPAC name of 2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile (CID 81122862) is 2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile.
What is the SMILES notation for 2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile?
The canonical SMILES for 2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile is CCC(C#N)=C(Cl)c1cc(OC)cs1.
What is the InChIKey of 2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile?
The InChIKey is MCVOYILDSCXPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNOS/c1-3-7(5-12)10(11)9-4-8(13-2)6-14-9/h4,6H,3H2,1-2H3.
What are the key properties of 2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile?
2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile has a molecular weight of 227.72 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile is sourced from PubChem (CID 81122862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).