(5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile

C9H9ClN2S — CID 142056555

IUPAC(5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile
SMILESC=c1c(C#N)c(Cl)s/c1=C/N(C)C
InChIInChI=1S/C9H9ClN2S/c1-6-7(4-11)9(10)13-8(6)5-12(2)3/h5H,1H2,2-3H3/b8-5+
InChIKeyBXBSZZGFBBLHLF-VMPITWQZSA-N
MW212.70 g/mol
LogP0.98
Rot. Bonds1

About (5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile

(5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile (PubChem CID 142056555) has the molecular formula C9H9ClN2S and a molecular weight of 212.70 g/mol. Its IUPAC name is (5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile.

Molecular Properties

Compound Name(5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile
PubChem CID142056555
Molecular FormulaC9H9ClN2S
Molecular Weight212.70 g/mol
Exact Mass212.02
IUPAC Name(5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile
SMILESC=c1c(C#N)c(Cl)s/c1=C/N(C)C
InChIInChI=1S/C9H9ClN2S/c1-6-7(4-11)9(10)13-8(6)5-12(2)3/h5H,1H2,2-3H3/b8-5+
InChIKeyBXBSZZGFBBLHLF-VMPITWQZSA-N
XLogP0.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.70
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile?
The IUPAC name of (5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile (CID 142056555) is (5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile.
What is the SMILES notation for (5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile?
The canonical SMILES for (5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile is C=c1c(C#N)c(Cl)s/c1=C/N(C)C.
What is the InChIKey of (5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile?
The InChIKey is BXBSZZGFBBLHLF-VMPITWQZSA-N. The full InChI is InChI=1S/C9H9ClN2S/c1-6-7(4-11)9(10)13-8(6)5-12(2)3/h5H,1H2,2-3H3/b8-5+.
What are the key properties of (5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile?
(5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile has a molecular weight of 212.70 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-chloro-5-(dimethylaminomethylidene)-4-methylidenethiophene-3-carbonitrile is sourced from PubChem (CID 142056555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).