1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol

C25H34Cl2OS — CID 59815080

IUPAC1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol
SMILESCCCCCC(O)c1ccc([C@@H]2[C@@H](CCCc3ccc(C)s3)CCC2(Cl)Cl)cc1
InChIInChI=1S/C25H34Cl2OS/c1-3-4-5-9-23(28)19-11-13-21(14-12-19)24-20(16-17-25(24,26)27)7-6-8-22-15-10-18(2)29-22/h10-15,20,23-24,28H,3-9,16-17H2,1-2H3/t20-,23?,24-/m0/s1
InChIKeyKEDXCPJUBFIHCT-PXTRNLTBSA-N
MW453.52 g/mol
LogP8.36
Rot. Bonds10

About 1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol

1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol (PubChem CID 59815080) has the molecular formula C25H34Cl2OS and a molecular weight of 453.52 g/mol. Its IUPAC name is 1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol.

Molecular Properties

Compound Name1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol
PubChem CID59815080
Molecular FormulaC25H34Cl2OS
Molecular Weight453.52 g/mol
Exact Mass452.17
IUPAC Name1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol
SMILESCCCCCC(O)c1ccc([C@@H]2[C@@H](CCCc3ccc(C)s3)CCC2(Cl)Cl)cc1
InChIInChI=1S/C25H34Cl2OS/c1-3-4-5-9-23(28)19-11-13-21(14-12-19)24-20(16-17-25(24,26)27)7-6-8-22-15-10-18(2)29-22/h10-15,20,23-24,28H,3-9,16-17H2,1-2H3/t20-,23?,24-/m0/s1
InChIKeyKEDXCPJUBFIHCT-PXTRNLTBSA-N
XLogP8.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol?
The IUPAC name of 1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol (CID 59815080) is 1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol.
What is the SMILES notation for 1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol?
The canonical SMILES for 1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol is CCCCCC(O)c1ccc([C@@H]2[C@@H](CCCc3ccc(C)s3)CCC2(Cl)Cl)cc1.
What is the InChIKey of 1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol?
The InChIKey is KEDXCPJUBFIHCT-PXTRNLTBSA-N. The full InChI is InChI=1S/C25H34Cl2OS/c1-3-4-5-9-23(28)19-11-13-21(14-12-19)24-20(16-17-25(24,26)27)7-6-8-22-15-10-18(2)29-22/h10-15,20,23-24,28H,3-9,16-17H2,1-2H3/t20-,23?,24-/m0/s1.
What are the key properties of 1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol?
1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol has a molecular weight of 453.52 g/mol, XLogP of 8.36, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,5S)-2,2-dichloro-5-[3-(5-methylthiophen-2-yl)propyl]cyclopentyl]phenyl]hexan-1-ol is sourced from PubChem (CID 59815080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).