S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate

C16H16O2S — CID 11637616

IUPACS-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
SMILESC[C@@H](C(=O)Sc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h2-12,15,17H,1H3/t12-,15-/m1/s1
InChIKeySYHUSISPSSCAFY-IUODEOHRSA-N
MW272.37 g/mol
LogP3.67
Rot. Bonds4

About S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate

S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate (PubChem CID 11637616) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate.

Molecular Properties

Compound NameS-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
PubChem CID11637616
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC NameS-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
SMILESC[C@@H](C(=O)Sc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H16O2S/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h2-12,15,17H,1H3/t12-,15-/m1/s1
InChIKeySYHUSISPSSCAFY-IUODEOHRSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.67
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

1-Hydroxy-1,5-diphenylpentan-3-one
CID 11747173
2-(6-Hydroxy-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid
CID 69583459
4-Hydroxy-1,4-diphenyl-2-butanone
CID 12847684
1-Hydroxy-1,6-diphenylhexan-3-one
CID 44585754
2-(Hydroxy-phenyl-methyl)-cyclohexanone
CID 566736
S-benzyl 2-hydroxy-2-phenylethanethioate
CID 312235
2-(5-Hydroxy-8-methyl-5,6-dihydrobenzo[b][1]benzothiepin-3-yl)propanoic acid
CID 12789587
1-Hydroxy-1,5-diphenylpentan-3-one;hydrochloride
CID 44585753
1-Hydroxy-1,6-diphenylhexan-3-one;hydrochloride
CID 44585755
3-Hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708878
(1R,5S)-1,5-dihydroxy-1,7-diphenylheptan-3-one
CID 14585807
(1S,5S)-1,5-dihydroxy-1,7-diphenylheptan-3-one
CID 14585808

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The IUPAC name of S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate (CID 11637616) is S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate.
What is the SMILES notation for S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The canonical SMILES for S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate is C[C@@H](C(=O)Sc1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The InChIKey is SYHUSISPSSCAFY-IUODEOHRSA-N. The full InChI is InChI=1S/C16H16O2S/c1-12(15(17)13-8-4-2-5-9-13)16(18)19-14-10-6-3-7-11-14/h2-12,15,17H,1H3/t12-,15-/m1/s1.
What are the key properties of S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate has a molecular weight of 272.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate is sourced from PubChem (CID 11637616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).