1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one

C15H21ClO2S — CID 64744208

IUPAC1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one
SMILESCC(OC1CCC(C)C(C)C1)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H21ClO2S/c1-9-4-5-12(8-10(9)2)18-11(3)15(17)13-6-7-14(16)19-13/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyCBINQCXHLALZFY-UHFFFAOYSA-N
MW300.85 g/mol
LogP4.81
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one

1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one (PubChem CID 64744208) has the molecular formula C15H21ClO2S and a molecular weight of 300.85 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one
PubChem CID64744208
Molecular FormulaC15H21ClO2S
Molecular Weight300.85 g/mol
Exact Mass300.10
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one
SMILESCC(OC1CCC(C)C(C)C1)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C15H21ClO2S/c1-9-4-5-12(8-10(9)2)18-11(3)15(17)13-6-7-14(16)19-13/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyCBINQCXHLALZFY-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one (CID 64744208) is 1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one is CC(OC1CCC(C)C(C)C1)C(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one?
The InChIKey is CBINQCXHLALZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2S/c1-9-4-5-12(8-10(9)2)18-11(3)15(17)13-6-7-14(16)19-13/h6-7,9-12H,4-5,8H2,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one?
1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one has a molecular weight of 300.85 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(3,4-dimethylcyclohexyl)oxypropan-1-one is sourced from PubChem (CID 64744208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).