2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene

C18H21ClOS — CID 63434660

IUPAC2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
SMILESCOc1ccc(C(Cl)c2cc3c(s2)CCCCC3)cc1C
InChIInChI=1S/C18H21ClOS/c1-12-10-14(8-9-15(12)20-2)18(19)17-11-13-6-4-3-5-7-16(13)21-17/h8-11,18H,3-7H2,1-2H3
InChIKeyPASHYGCUWKCDIU-UHFFFAOYSA-N
MW320.89 g/mol
LogP5.66
Rot. Bonds3

About 2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene

2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene (PubChem CID 63434660) has the molecular formula C18H21ClOS and a molecular weight of 320.89 g/mol. Its IUPAC name is 2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene.

Molecular Properties

Compound Name2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
PubChem CID63434660
Molecular FormulaC18H21ClOS
Molecular Weight320.89 g/mol
Exact Mass320.10
IUPAC Name2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
SMILESCOc1ccc(C(Cl)c2cc3c(s2)CCCCC3)cc1C
InChIInChI=1S/C18H21ClOS/c1-12-10-14(8-9-15(12)20-2)18(19)17-11-13-6-4-3-5-7-16(13)21-17/h8-11,18H,3-7H2,1-2H3
InChIKeyPASHYGCUWKCDIU-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Related Compounds

2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 79747150
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-methoxy-3-methylphenyl)methanamine
CID 43464848
2-[chloro-(3,4-dimethoxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81267138
2-[chloro-(4-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63428614
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63432858
2-[chloro-(4-propan-2-yloxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63432379
(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 115818050
2-[chloro-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63430519
2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63443871
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(4-methoxy-3-methylphenyl)methanol
CID 81261763
2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 79730541
(4-fluoro-3-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 79747225

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The IUPAC name of 2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene (CID 63434660) is 2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene.
What is the SMILES notation for 2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The canonical SMILES for 2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene is COc1ccc(C(Cl)c2cc3c(s2)CCCCC3)cc1C.
What is the InChIKey of 2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The InChIKey is PASHYGCUWKCDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClOS/c1-12-10-14(8-9-15(12)20-2)18(19)17-11-13-6-4-3-5-7-16(13)21-17/h8-11,18H,3-7H2,1-2H3.
What are the key properties of 2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene has a molecular weight of 320.89 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-methoxy-3-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene is sourced from PubChem (CID 63434660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).