3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene

C14H20Cl2S — CID 107360892

IUPAC3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene
SMILESCC1CCC(C(C)(C)c2sccc2Cl)C(Cl)C1
InChIInChI=1S/C14H20Cl2S/c1-9-4-5-10(12(16)8-9)14(2,3)13-11(15)6-7-17-13/h6-7,9-10,12H,4-5,8H2,1-3H3
InChIKeyQGLFVXWBPJACAG-UHFFFAOYSA-N
MW291.29 g/mol
LogP5.72
Rot. Bonds2

About 3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene

3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene (PubChem CID 107360892) has the molecular formula C14H20Cl2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene.

Molecular Properties

Compound Name3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene
PubChem CID107360892
Molecular FormulaC14H20Cl2S
Molecular Weight291.29 g/mol
Exact Mass290.07
IUPAC Name3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene
SMILESCC1CCC(C(C)(C)c2sccc2Cl)C(Cl)C1
InChIInChI=1S/C14H20Cl2S/c1-9-4-5-10(12(16)8-9)14(2,3)13-11(15)6-7-17-13/h6-7,9-10,12H,4-5,8H2,1-3H3
InChIKeyQGLFVXWBPJACAG-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.29
LogP ≤ 55.72
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 3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene?
The IUPAC name of 3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene (CID 107360892) is 3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene.
What is the SMILES notation for 3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene?
The canonical SMILES for 3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene is CC1CCC(C(C)(C)c2sccc2Cl)C(Cl)C1.
What is the InChIKey of 3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene?
The InChIKey is QGLFVXWBPJACAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2S/c1-9-4-5-10(12(16)8-9)14(2,3)13-11(15)6-7-17-13/h6-7,9-10,12H,4-5,8H2,1-3H3.
What are the key properties of 3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene?
3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene has a molecular weight of 291.29 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-(2-chloro-4-methylcyclohexyl)propan-2-yl]thiophene is sourced from PubChem (CID 107360892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).