(3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol

C12H16O2S — CID 102002214

IUPAC(3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol
SMILESO[C@H](c1ccccc1)[C@]1(O)CCCSC1
InChIInChI=1S/C12H16O2S/c13-11(10-5-2-1-3-6-10)12(14)7-4-8-15-9-12/h1-3,5-6,11,13-14H,4,7-9H2/t11-,12+/m1/s1
InChIKeySDVXSVKGNIVEPC-NEPJUHHUSA-N
MW224.32 g/mol
LogP1.98
Rot. Bonds2

About (3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol

(3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol (PubChem CID 102002214) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is (3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol.

Molecular Properties

Compound Name(3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol
PubChem CID102002214
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name(3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol
SMILESO[C@H](c1ccccc1)[C@]1(O)CCCSC1
InChIInChI=1S/C12H16O2S/c13-11(10-5-2-1-3-6-10)12(14)7-4-8-15-9-12/h1-3,5-6,11,13-14H,4,7-9H2/t11-,12+/m1/s1
InChIKeySDVXSVKGNIVEPC-NEPJUHHUSA-N
XLogP1.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol?
The IUPAC name of (3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol (CID 102002214) is (3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol.
What is the SMILES notation for (3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol?
The canonical SMILES for (3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol is O[C@H](c1ccccc1)[C@]1(O)CCCSC1.
What is the InChIKey of (3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol?
The InChIKey is SDVXSVKGNIVEPC-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H16O2S/c13-11(10-5-2-1-3-6-10)12(14)7-4-8-15-9-12/h1-3,5-6,11,13-14H,4,7-9H2/t11-,12+/m1/s1.
What are the key properties of (3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol?
(3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol has a molecular weight of 224.32 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(R)-hydroxy(phenyl)methyl]thian-3-ol is sourced from PubChem (CID 102002214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).