(4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione

C12H14O2S2 — CID 134896592

IUPAC(4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione
SMILESO[C@H](CCc1ccccc1)[C@H]1COC(=S)S1
InChIInChI=1S/C12H14O2S2/c13-10(11-8-14-12(15)16-11)7-6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10-,11-/m1/s1
InChIKeyHWFDZTUMGQJZQQ-GHMZBOCLSA-N
MW254.38 g/mol
LogP2.40
Rot. Bonds4

About (4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione

(4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione (PubChem CID 134896592) has the molecular formula C12H14O2S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione
PubChem CID134896592
Molecular FormulaC12H14O2S2
Molecular Weight254.38 g/mol
Exact Mass254.04
IUPAC Name(4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione
SMILESO[C@H](CCc1ccccc1)[C@H]1COC(=S)S1
InChIInChI=1S/C12H14O2S2/c13-10(11-8-14-12(15)16-11)7-6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10-,11-/m1/s1
InChIKeyHWFDZTUMGQJZQQ-GHMZBOCLSA-N
XLogP2.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

beta-(Methylthio)benzeneethanol
CID 11367227
5-Benzyl-1,3-oxathiolane-2-thione
CID 23568274
5-Phenyl-4-(trifluoromethylsulfanyl)pentan-1-ol
CID 177856264
1-(1,3-Dithian-2-yl)-3-phenylpropan-1-ol
CID 14547903
(2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol
CID 15257338
(2S,3R)-2-tert-butylsulfanyl-4-methyl-1-phenylpentan-3-ol
CID 15257345
4-Phenyl-1,3-oxathiolane-2-thione
CID 10375443
5-Benzyl-1,3-oxathiolan-2-one
CID 11424110
4-Phenyl-1-sulfanylbutan-2-ol
CID 20556061
2-Phenethyl 2-hydroxyethyl sulfide
CID 129762739
(1S)-1-[(3R,4S)-4-hydroxy-1-(2-phenylethyl)thiolan-1-ium-3-yl]ethane-1,2-diol chloride
CID 122182684
5-(2-Fluorophenyl)-5-methylsulfanylpentan-2-ol
CID 70306041

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione?
The IUPAC name of (4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione (CID 134896592) is (4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione.
What is the SMILES notation for (4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione?
The canonical SMILES for (4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione is O[C@H](CCc1ccccc1)[C@H]1COC(=S)S1.
What is the InChIKey of (4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione?
The InChIKey is HWFDZTUMGQJZQQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14O2S2/c13-10(11-8-14-12(15)16-11)7-6-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10-,11-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione?
(4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione has a molecular weight of 254.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-hydroxy-3-phenylpropyl]-1,3-oxathiolane-2-thione is sourced from PubChem (CID 134896592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).