4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene

C13H13ClS — CID 130763338

IUPAC4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene
SMILESCc1ccc(C(Cl)c2csc(C)c2)cc1
InChIInChI=1S/C13H13ClS/c1-9-3-5-11(6-4-9)13(14)12-7-10(2)15-8-12/h3-8,13H,1-2H3
InChIKeyBBSUSPKWUROYLY-UHFFFAOYSA-N
MW236.77 g/mol
LogP4.69
Rot. Bonds2

About 4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene

4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene (PubChem CID 130763338) has the molecular formula C13H13ClS and a molecular weight of 236.77 g/mol. Its IUPAC name is 4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene.

Molecular Properties

Compound Name4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene
PubChem CID130763338
Molecular FormulaC13H13ClS
Molecular Weight236.77 g/mol
Exact Mass236.04
IUPAC Name4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene
SMILESCc1ccc(C(Cl)c2csc(C)c2)cc1
InChIInChI=1S/C13H13ClS/c1-9-3-5-11(6-4-9)13(14)12-7-10(2)15-8-12/h3-8,13H,1-2H3
InChIKeyBBSUSPKWUROYLY-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.77
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene?
The IUPAC name of 4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene (CID 130763338) is 4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene.
What is the SMILES notation for 4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene?
The canonical SMILES for 4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene is Cc1ccc(C(Cl)c2csc(C)c2)cc1.
What is the InChIKey of 4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene?
The InChIKey is BBSUSPKWUROYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClS/c1-9-3-5-11(6-4-9)13(14)12-7-10(2)15-8-12/h3-8,13H,1-2H3.
What are the key properties of 4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene?
4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene has a molecular weight of 236.77 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(4-methylphenyl)methyl]-2-methylthiophene is sourced from PubChem (CID 130763338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).