2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene

C17H17Cl3S — CID 107964502

IUPAC2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene
SMILESClc1cc(C(Cl)c2ccc(C3CCCCC3)cc2)c(Cl)s1
InChIInChI=1S/C17H17Cl3S/c18-15-10-14(17(20)21-15)16(19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-11,16H,1-5H2
InChIKeyIGWSYWOPYJEIRS-UHFFFAOYSA-N
MW359.75 g/mol
LogP7.43
Rot. Bonds3

About 2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene

2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene (PubChem CID 107964502) has the molecular formula C17H17Cl3S and a molecular weight of 359.75 g/mol. Its IUPAC name is 2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene
PubChem CID107964502
Molecular FormulaC17H17Cl3S
Molecular Weight359.75 g/mol
Exact Mass358.01
IUPAC Name2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene
SMILESClc1cc(C(Cl)c2ccc(C3CCCCC3)cc2)c(Cl)s1
InChIInChI=1S/C17H17Cl3S/c18-15-10-14(17(20)21-15)16(19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-11,16H,1-5H2
InChIKeyIGWSYWOPYJEIRS-UHFFFAOYSA-N
XLogP7.43
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 ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene?
The IUPAC name of 2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene (CID 107964502) is 2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene is Clc1cc(C(Cl)c2ccc(C3CCCCC3)cc2)c(Cl)s1.
What is the InChIKey of 2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene?
The InChIKey is IGWSYWOPYJEIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3S/c18-15-10-14(17(20)21-15)16(19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-11,16H,1-5H2.
What are the key properties of 2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene?
2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene has a molecular weight of 359.75 g/mol, XLogP of 7.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[chloro-(4-cyclohexylphenyl)methyl]thiophene is sourced from PubChem (CID 107964502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).