S-phenyl 3-cyclohexyl-3-hydroxypropanethioate

C15H20O2S — CID 102177291

IUPACS-phenyl 3-cyclohexyl-3-hydroxypropanethioate
SMILESO=C(CC(O)C1CCCCC1)Sc1ccccc1
InChIInChI=1S/C15H20O2S/c16-14(12-7-3-1-4-8-12)11-15(17)18-13-9-5-2-6-10-13/h2,5-6,9-10,12,14,16H,1,3-4,7-8,11H2
InChIKeyJOYLGCZABFWXQJ-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.64
Rot. Bonds4

About S-phenyl 3-cyclohexyl-3-hydroxypropanethioate

S-phenyl 3-cyclohexyl-3-hydroxypropanethioate (PubChem CID 102177291) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is S-phenyl 3-cyclohexyl-3-hydroxypropanethioate.

Molecular Properties

Compound NameS-phenyl 3-cyclohexyl-3-hydroxypropanethioate
PubChem CID102177291
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC NameS-phenyl 3-cyclohexyl-3-hydroxypropanethioate
SMILESO=C(CC(O)C1CCCCC1)Sc1ccccc1
InChIInChI=1S/C15H20O2S/c16-14(12-7-3-1-4-8-12)11-15(17)18-13-9-5-2-6-10-13/h2,5-6,9-10,12,14,16H,1,3-4,7-8,11H2
InChIKeyJOYLGCZABFWXQJ-UHFFFAOYSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-4-phenylbutanethioate
CID 102533791
S-phenyl 3-hydroxy-3-phenylpropanethioate
CID 318929
S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
CID 16725122
(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-5-methylhexanethioate
CID 102533773
1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
6-Hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
CID 11254095
2-[(Phenylsulfanyl)methyl]cyclohexane-1-carboxylic acid
CID 12725301
S-Phenyl 1-oxaspiro(2.5)octane-2-carbothioate
CID 289623
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
CID 121331700
S-(2-fluorophenyl) (2S,3S)-3-hydroxy-2-methyl-4-phenylbutanethioate
CID 164089441
(1S,5R,8R,9R)-8-hydroxy-9-phenylsulfanylbicyclo[3.3.1]non-3-en-2-one
CID 60156648

Frequently Asked Questions

What is the IUPAC name of S-phenyl 3-cyclohexyl-3-hydroxypropanethioate?
The IUPAC name of S-phenyl 3-cyclohexyl-3-hydroxypropanethioate (CID 102177291) is S-phenyl 3-cyclohexyl-3-hydroxypropanethioate.
What is the SMILES notation for S-phenyl 3-cyclohexyl-3-hydroxypropanethioate?
The canonical SMILES for S-phenyl 3-cyclohexyl-3-hydroxypropanethioate is O=C(CC(O)C1CCCCC1)Sc1ccccc1.
What is the InChIKey of S-phenyl 3-cyclohexyl-3-hydroxypropanethioate?
The InChIKey is JOYLGCZABFWXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c16-14(12-7-3-1-4-8-12)11-15(17)18-13-9-5-2-6-10-13/h2,5-6,9-10,12,14,16H,1,3-4,7-8,11H2.
What are the key properties of S-phenyl 3-cyclohexyl-3-hydroxypropanethioate?
S-phenyl 3-cyclohexyl-3-hydroxypropanethioate has a molecular weight of 264.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3-cyclohexyl-3-hydroxypropanethioate is sourced from PubChem (CID 102177291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).