5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile

C13H10ClNS — CID 174921160

IUPAC5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)csc2CCl)cc1
InChIInChI=1S/C13H10ClNS/c1-9-2-4-10(5-3-9)13-11(7-15)8-16-12(13)6-14/h2-5,8H,6H2,1H3
InChIKeyVVEHRASVXIXEMN-UHFFFAOYSA-N
MW247.75 g/mol
LogP4.33
Rot. Bonds2

About 5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile

5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile (PubChem CID 174921160) has the molecular formula C13H10ClNS and a molecular weight of 247.75 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile
PubChem CID174921160
Molecular FormulaC13H10ClNS
Molecular Weight247.75 g/mol
Exact Mass247.02
IUPAC Name5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)csc2CCl)cc1
InChIInChI=1S/C13H10ClNS/c1-9-2-4-10(5-3-9)13-11(7-15)8-16-12(13)6-14/h2-5,8H,6H2,1H3
InChIKeyVVEHRASVXIXEMN-UHFFFAOYSA-N
XLogP4.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile?
The IUPAC name of 5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile (CID 174921160) is 5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile.
What is the SMILES notation for 5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile?
The canonical SMILES for 5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile is Cc1ccc(-c2c(C#N)csc2CCl)cc1.
What is the InChIKey of 5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile?
The InChIKey is VVEHRASVXIXEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNS/c1-9-2-4-10(5-3-9)13-11(7-15)8-16-12(13)6-14/h2-5,8H,6H2,1H3.
What are the key properties of 5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile?
5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile has a molecular weight of 247.75 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(4-methylphenyl)thiophene-3-carbonitrile is sourced from PubChem (CID 174921160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).