2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone

C14H17ClO2S — CID 11140649

IUPAC2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone
SMILESO=C(C1CCCCC1)C(Cl)S(=O)c1ccccc1
InChIInChI=1S/C14H17ClO2S/c15-14(13(16)11-7-3-1-4-8-11)18(17)12-9-5-2-6-10-12/h2,5-6,9-11,14H,1,3-4,7-8H2
InChIKeyWVDPXPSSVDVQEQ-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.51
Rot. Bonds4

About 2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone

2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone (PubChem CID 11140649) has the molecular formula C14H17ClO2S and a molecular weight of 284.81 g/mol. Its IUPAC name is 2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone.

Molecular Properties

Compound Name2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone
PubChem CID11140649
Molecular FormulaC14H17ClO2S
Molecular Weight284.81 g/mol
Exact Mass284.06
IUPAC Name2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone
SMILESO=C(C1CCCCC1)C(Cl)S(=O)c1ccccc1
InChIInChI=1S/C14H17ClO2S/c15-14(13(16)11-7-3-1-4-8-11)18(17)12-9-5-2-6-10-12/h2,5-6,9-11,14H,1,3-4,7-8H2
InChIKeyWVDPXPSSVDVQEQ-UHFFFAOYSA-N
XLogP3.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone?
The IUPAC name of 2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone (CID 11140649) is 2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone.
What is the SMILES notation for 2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone?
The canonical SMILES for 2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone is O=C(C1CCCCC1)C(Cl)S(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone?
The InChIKey is WVDPXPSSVDVQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2S/c15-14(13(16)11-7-3-1-4-8-11)18(17)12-9-5-2-6-10-12/h2,5-6,9-11,14H,1,3-4,7-8H2.
What are the key properties of 2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone?
2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone has a molecular weight of 284.81 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)-2-chloro-1-cyclohexylethanone is sourced from PubChem (CID 11140649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).