2-[(4-chlorophenyl)methyl]-3-methylthiophene

C12H11ClS — CID 151166981

IUPAC2-[(4-chlorophenyl)methyl]-3-methylthiophene
SMILESCc1ccsc1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClS/c1-9-6-7-14-12(9)8-10-2-4-11(13)5-3-10/h2-7H,8H2,1H3
InChIKeyNBLQNHBAKZJUCG-UHFFFAOYSA-N
MW222.74 g/mol
LogP4.30
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-3-methylthiophene

2-[(4-chlorophenyl)methyl]-3-methylthiophene (PubChem CID 151166981) has the molecular formula C12H11ClS and a molecular weight of 222.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-methylthiophene.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-methylthiophene
PubChem CID151166981
Molecular FormulaC12H11ClS
Molecular Weight222.74 g/mol
Exact Mass222.03
IUPAC Name2-[(4-chlorophenyl)methyl]-3-methylthiophene
SMILESCc1ccsc1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClS/c1-9-6-7-14-12(9)8-10-2-4-11(13)5-3-10/h2-7H,8H2,1H3
InChIKeyNBLQNHBAKZJUCG-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.74
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-methylthiophene?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-methylthiophene (CID 151166981) is 2-[(4-chlorophenyl)methyl]-3-methylthiophene.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-methylthiophene?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-methylthiophene is Cc1ccsc1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-methylthiophene?
The InChIKey is NBLQNHBAKZJUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClS/c1-9-6-7-14-12(9)8-10-2-4-11(13)5-3-10/h2-7H,8H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-methylthiophene?
2-[(4-chlorophenyl)methyl]-3-methylthiophene has a molecular weight of 222.74 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-methylthiophene is sourced from PubChem (CID 151166981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).