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

C17H19ClOS — CID 63428614

IUPAC2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCCOc1ccc(C(Cl)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C17H19ClOS/c1-2-19-14-9-7-12(8-10-14)17(18)16-11-13-5-3-4-6-15(13)20-16/h7-11,17H,2-6H2,1H3
InChIKeyCWSOOGGPJRXIIY-UHFFFAOYSA-N
MW306.86 g/mol
LogP5.35
Rot. Bonds4

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

2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 63428614) has the molecular formula C17H19ClOS and a molecular weight of 306.86 g/mol. Its IUPAC name is 2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID63428614
Molecular FormulaC17H19ClOS
Molecular Weight306.86 g/mol
Exact Mass306.08
IUPAC Name2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESCCOc1ccc(C(Cl)c2cc3c(s2)CCCC3)cc1
InChIInChI=1S/C17H19ClOS/c1-2-19-14-9-7-12(8-10-14)17(18)16-11-13-5-3-4-6-15(13)20-16/h7-11,17H,2-6H2,1H3
InChIKeyCWSOOGGPJRXIIY-UHFFFAOYSA-N
XLogP5.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.86
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63436925
2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63432379
2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63443871
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63434660
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 79747150
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63434342
[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-propoxyphenyl)methyl]hydrazine
CID 105303655
2-[chloro-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63430519
2-[1-chloro-2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63520431
2-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81267474
(4-propan-2-yloxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 43464519
2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 79730541

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (CID 63428614) is 2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is CCOc1ccc(C(Cl)c2cc3c(s2)CCCC3)cc1.
What is the InChIKey of 2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is CWSOOGGPJRXIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClOS/c1-2-19-14-9-7-12(8-10-14)17(18)16-11-13-5-3-4-6-15(13)20-16/h7-11,17H,2-6H2,1H3.
What are the key properties of 2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 306.86 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 63428614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).