S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate

C21H24O2S2 — CID 11111514

IUPACS-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate
SMILESC[C@H](C(=O)Sc1ccccc1)[C@H](O)C1(Sc2ccccc2)CCCC1
InChIInChI=1S/C21H24O2S2/c1-16(20(23)24-17-10-4-2-5-11-17)19(22)21(14-8-9-15-21)25-18-12-6-3-7-13-18/h2-7,10-13,16,19,22H,8-9,14-15H2,1H3/t16-,19-/m0/s1
InChIKeyQXRXOCYYWJTWTN-LPHOPBHVSA-N
MW372.56 g/mol
LogP5.41
Rot. Bonds6

About S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate

S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate (PubChem CID 11111514) has the molecular formula C21H24O2S2 and a molecular weight of 372.56 g/mol. Its IUPAC name is S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate
PubChem CID11111514
Molecular FormulaC21H24O2S2
Molecular Weight372.56 g/mol
Exact Mass372.12
IUPAC NameS-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate
SMILESC[C@H](C(=O)Sc1ccccc1)[C@H](O)C1(Sc2ccccc2)CCCC1
InChIInChI=1S/C21H24O2S2/c1-16(20(23)24-17-10-4-2-5-11-17)19(22)21(14-8-9-15-21)25-18-12-6-3-7-13-18/h2-7,10-13,16,19,22H,8-9,14-15H2,1H3/t16-,19-/m0/s1
InChIKeyQXRXOCYYWJTWTN-LPHOPBHVSA-N
XLogP5.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-4-(1-phenylsulfanylcyclopentyl)butan-2-one
CID 86099453
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate
CID 10666256
4-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)butan-1-ol
CID 15456612
S-phenyl 2-methyl-3-oxopentanethioate
CID 11481460
S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate
CID 71407903
S-(4-benzoylphenyl) 2,3-dimethylbutanethioate
CID 144560544
S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate
CID 147248202
cyclohexyl-(1-phenylsulfanylcyclopropyl)methanol
CID 15937221
S-phenyl (2R)-2-phenyl-2-[[(1R)-1-phenylethyl]amino]ethanethioate
CID 10593785
(1-phenylsulfanylcyclopropyl) acetate
CID 10954773
2-(1-phenylsulfanylcyclobutyl)acetic acid
CID 66745606

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate?
The IUPAC name of S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate (CID 11111514) is S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate.
What is the SMILES notation for S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate?
The canonical SMILES for S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate is C[C@H](C(=O)Sc1ccccc1)[C@H](O)C1(Sc2ccccc2)CCCC1.
What is the InChIKey of S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate?
The InChIKey is QXRXOCYYWJTWTN-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H24O2S2/c1-16(20(23)24-17-10-4-2-5-11-17)19(22)21(14-8-9-15-21)25-18-12-6-3-7-13-18/h2-7,10-13,16,19,22H,8-9,14-15H2,1H3/t16-,19-/m0/s1.
What are the key properties of S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate?
S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate has a molecular weight of 372.56 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate is sourced from PubChem (CID 11111514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).