1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone

C14H18O3S — CID 3040984

IUPAC1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone
SMILESO=C(c1ccc(SC2CCCCC2)cc1)C(O)O
InChIInChI=1S/C14H18O3S/c15-13(14(16)17)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h6-9,11,14,16-17H,1-5H2
InChIKeySBYIVOJPMIYXRE-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.60
Rot. Bonds4

About 1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone

1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone (PubChem CID 3040984) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone.

Molecular Properties

Compound Name1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone
PubChem CID3040984
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone
SMILESO=C(c1ccc(SC2CCCCC2)cc1)C(O)O
InChIInChI=1S/C14H18O3S/c15-13(14(16)17)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h6-9,11,14,16-17H,1-5H2
InChIKeySBYIVOJPMIYXRE-UHFFFAOYSA-N
XLogP2.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone?
The IUPAC name of 1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone (CID 3040984) is 1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone.
What is the SMILES notation for 1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone?
The canonical SMILES for 1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone is O=C(c1ccc(SC2CCCCC2)cc1)C(O)O.
What is the InChIKey of 1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone?
The InChIKey is SBYIVOJPMIYXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c15-13(14(16)17)10-6-8-12(9-7-10)18-11-4-2-1-3-5-11/h6-9,11,14,16-17H,1-5H2.
What are the key properties of 1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone?
1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone has a molecular weight of 266.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylsulfanylphenyl)-2,2-dihydroxyethanone is sourced from PubChem (CID 3040984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).