1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one

C16H21ClO2S — CID 64635686

IUPAC1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one
SMILESCC1CCCC(S(=O)C(C)C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C16H21ClO2S/c1-11-5-3-8-15(9-11)20(19)12(2)16(18)13-6-4-7-14(17)10-13/h4,6-7,10-12,15H,3,5,8-9H2,1-2H3
InChIKeyZIPQNSYUXIIENY-UHFFFAOYSA-N
MW312.86 g/mol
LogP4.24
Rot. Bonds4

About 1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one

1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one (PubChem CID 64635686) has the molecular formula C16H21ClO2S and a molecular weight of 312.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one
PubChem CID64635686
Molecular FormulaC16H21ClO2S
Molecular Weight312.86 g/mol
Exact Mass312.10
IUPAC Name1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one
SMILESCC1CCCC(S(=O)C(C)C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C16H21ClO2S/c1-11-5-3-8-15(9-11)20(19)12(2)16(18)13-6-4-7-14(17)10-13/h4,6-7,10-12,15H,3,5,8-9H2,1-2H3
InChIKeyZIPQNSYUXIIENY-UHFFFAOYSA-N
XLogP4.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one (CID 64635686) is 1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one is CC1CCCC(S(=O)C(C)C(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one?
The InChIKey is ZIPQNSYUXIIENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2S/c1-11-5-3-8-15(9-11)20(19)12(2)16(18)13-6-4-7-14(17)10-13/h4,6-7,10-12,15H,3,5,8-9H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one?
1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one has a molecular weight of 312.86 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(3-methylcyclohexyl)sulfinylpropan-1-one is sourced from PubChem (CID 64635686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).