S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate

C17H24O2S — CID 134904501

IUPACS-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
SMILESC[C@H](C(=O)SCc1ccccc1)[C@@H](O)C1CCCCC1
InChIInChI=1S/C17H24O2S/c1-13(16(18)15-10-6-3-7-11-15)17(19)20-12-14-8-4-2-5-9-14/h2,4-5,8-9,13,15-16,18H,3,6-7,10-12H2,1H3/t13-,16+/m0/s1
InChIKeyKEOYKEKSVOQRAY-XJKSGUPXSA-N
MW292.44 g/mol
LogP4.02
Rot. Bonds5

About S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate

S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate (PubChem CID 134904501) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate.

Molecular Properties

Compound NameS-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
PubChem CID134904501
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC NameS-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
SMILESC[C@H](C(=O)SCc1ccccc1)[C@@H](O)C1CCCCC1
InChIInChI=1S/C17H24O2S/c1-13(16(18)15-10-6-3-7-11-15)17(19)20-12-14-8-4-2-5-9-14/h2,4-5,8-9,13,15-16,18H,3,6-7,10-12H2,1H3/t13-,16+/m0/s1
InChIKeyKEOYKEKSVOQRAY-XJKSGUPXSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.02
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

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5-Hydroxy-1-phenyldodecan-3-one
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(R)-5-Hydroxy-1,7-Diphenylheptan-3-One
CID 46213118
5-Hydroxy-1,11-diphenylundecan-3-one
CID 57334563
6-Hydroxy-1,8-diphenyloctan-4-one
CID 24881474
5-Hydroxy-1-phenyloctan-3-one
CID 156011409
3-Heptanone, 5-hydroxy-7-phenyl-
CID 12142983
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CID 9857508

Frequently Asked Questions

What is the IUPAC name of S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate?
The IUPAC name of S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate (CID 134904501) is S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate.
What is the SMILES notation for S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate?
The canonical SMILES for S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate is C[C@H](C(=O)SCc1ccccc1)[C@@H](O)C1CCCCC1.
What is the InChIKey of S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate?
The InChIKey is KEOYKEKSVOQRAY-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H24O2S/c1-13(16(18)15-10-6-3-7-11-15)17(19)20-12-14-8-4-2-5-9-14/h2,4-5,8-9,13,15-16,18H,3,6-7,10-12H2,1H3/t13-,16+/m0/s1.
What are the key properties of S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate?
S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate has a molecular weight of 292.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate is sourced from PubChem (CID 134904501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).