2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene

C18H21ClOS — CID 63443871

IUPAC2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCCOc1ccc(C)cc1C(Cl)c1cc2c(s1)CCCC2
InChIInChI=1S/C18H21ClOS/c1-3-20-15-9-8-12(2)10-14(15)18(19)17-11-13-6-4-5-7-16(13)21-17/h8-11,18H,3-7H2,1-2H3
InChIKeyHZJVFRSXXKMKKB-UHFFFAOYSA-N
MW320.89 g/mol
LogP5.66
Rot. Bonds4

About 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene

2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 63443871) has the molecular formula C18H21ClOS and a molecular weight of 320.89 g/mol. Its IUPAC name is 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID63443871
Molecular FormulaC18H21ClOS
Molecular Weight320.89 g/mol
Exact Mass320.10
IUPAC Name2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCCOc1ccc(C)cc1C(Cl)c1cc2c(s1)CCCC2
InChIInChI=1S/C18H21ClOS/c1-3-20-15-9-8-12(2)10-14(15)18(19)17-11-13-6-4-5-7-16(13)21-17/h8-11,18H,3-7H2,1-2H3
InChIKeyHZJVFRSXXKMKKB-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.89
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (CID 63443871) is 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is CCOc1ccc(C)cc1C(Cl)c1cc2c(s1)CCCC2.
What is the InChIKey of 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is HZJVFRSXXKMKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClOS/c1-3-20-15-9-8-12(2)10-14(15)18(19)17-11-13-6-4-5-7-16(13)21-17/h8-11,18H,3-7H2,1-2H3.
What are the key properties of 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 320.89 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 63443871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).