S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate

C16H22O2S — CID 102351021

IUPACS-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
SMILESC[C@H](C(=O)Sc1ccccc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C16H22O2S/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h3,6-7,10-13,15,17H,2,4-5,8-9H2,1H3/t12-,15-/m0/s1
InChIKeyCRXSOUMHPMJFGL-WFASDCNBSA-N
MW278.42 g/mol
LogP3.88
Rot. Bonds4

About S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate

S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate (PubChem CID 102351021) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
PubChem CID102351021
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC NameS-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
SMILESC[C@H](C(=O)Sc1ccccc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C16H22O2S/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h3,6-7,10-13,15,17H,2,4-5,8-9H2,1H3/t12-,15-/m0/s1
InChIKeyCRXSOUMHPMJFGL-WFASDCNBSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.88
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

3-Hydroxy-5-(4''-(methylthio)biphenyl-4-yl)pentanoic acid
CID 44626353
3-Methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
CID 90655693
(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
1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
6-Hydroxy-6-(1-phenylsulfanylcyclopropyl)hexan-2-one
CID 11254095
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
CID 121331700
3-Hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one
CID 123861497

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate?
The IUPAC name of S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate (CID 102351021) is S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate.
What is the SMILES notation for S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate?
The canonical SMILES for S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate is C[C@H](C(=O)Sc1ccccc1)[C@H](O)C1CCCCC1.
What is the InChIKey of S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate?
The InChIKey is CRXSOUMHPMJFGL-WFASDCNBSA-N. The full InChI is InChI=1S/C16H22O2S/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h3,6-7,10-13,15,17H,2,4-5,8-9H2,1H3/t12-,15-/m0/s1.
What are the key properties of S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate?
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate has a molecular weight of 278.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate is sourced from PubChem (CID 102351021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).