2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene

C17H17Cl3S — CID 63531101

IUPAC2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
SMILESClc1ccc(CC(Cl)c2cc3c(s2)CCCCC3)cc1Cl
InChIInChI=1S/C17H17Cl3S/c18-13-7-6-11(8-14(13)19)9-15(20)17-10-12-4-2-1-3-5-16(12)21-17/h6-8,10,15H,1-5,9H2
InChIKeyQKTCESRRFGJUBD-UHFFFAOYSA-N
MW359.75 g/mol
LogP6.85
Rot. Bonds3

About 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene

2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene (PubChem CID 63531101) has the molecular formula C17H17Cl3S and a molecular weight of 359.75 g/mol. Its IUPAC name is 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene.

Molecular Properties

Compound Name2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
PubChem CID63531101
Molecular FormulaC17H17Cl3S
Molecular Weight359.75 g/mol
Exact Mass358.01
IUPAC Name2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
SMILESClc1ccc(CC(Cl)c2cc3c(s2)CCCCC3)cc1Cl
InChIInChI=1S/C17H17Cl3S/c18-13-7-6-11(8-14(13)19)9-15(20)17-10-12-4-2-1-3-5-16(12)21-17/h6-8,10,15H,1-5,9H2
InChIKeyQKTCESRRFGJUBD-UHFFFAOYSA-N
XLogP6.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.75
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 63528654
2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63530771
2-(3,4-dichlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethylethanamine
CID 63528156
2-[1-chloro-2-(4-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63520431
2-[1-chloro-2-(3-methoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63543173
2-bromo-3-chloro-5-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene
CID 80533591
2-[2-chloro-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]quinoline
CID 66459340
2-[2-chloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]-3-methylpyridine
CID 66459996
2-(4-chlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 61079815
2-(2-chloro-5-fluorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 102622658
2,5-dibromo-3-[1-chloro-2-(3,4-dichlorophenyl)ethyl]thiophene
CID 55197767
2-(4-bromophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanol
CID 63518430

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The IUPAC name of 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene (CID 63531101) is 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene.
What is the SMILES notation for 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The canonical SMILES for 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene is Clc1ccc(CC(Cl)c2cc3c(s2)CCCCC3)cc1Cl.
What is the InChIKey of 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
The InChIKey is QKTCESRRFGJUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3S/c18-13-7-6-11(8-14(13)19)9-15(20)17-10-12-4-2-1-3-5-16(12)21-17/h6-8,10,15H,1-5,9H2.
What are the key properties of 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene?
2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene has a molecular weight of 359.75 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene is sourced from PubChem (CID 63531101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).