(2S,3R)-1-phenylsulfanylhexane-2,3-diol

C12H18O2S — CID 14936043

IUPAC(2S,3R)-1-phenylsulfanylhexane-2,3-diol
SMILESCCC[C@@H](O)[C@H](O)CSc1ccccc1
InChIInChI=1S/C12H18O2S/c1-2-6-11(13)12(14)9-15-10-7-4-3-5-8-10/h3-5,7-8,11-14H,2,6,9H2,1H3/t11-,12-/m1/s1
InChIKeyGGHODTGZQVEXMA-VXGBXAGGSA-N
MW226.34 g/mol
LogP2.30
Rot. Bonds6

About (2S,3R)-1-phenylsulfanylhexane-2,3-diol

(2S,3R)-1-phenylsulfanylhexane-2,3-diol (PubChem CID 14936043) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is (2S,3R)-1-phenylsulfanylhexane-2,3-diol.

Molecular Properties

Compound Name(2S,3R)-1-phenylsulfanylhexane-2,3-diol
PubChem CID14936043
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name(2S,3R)-1-phenylsulfanylhexane-2,3-diol
SMILESCCC[C@@H](O)[C@H](O)CSc1ccccc1
InChIInChI=1S/C12H18O2S/c1-2-6-11(13)12(14)9-15-10-7-4-3-5-8-10/h3-5,7-8,11-14H,2,6,9H2,1H3/t11-,12-/m1/s1
InChIKeyGGHODTGZQVEXMA-VXGBXAGGSA-N
XLogP2.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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phenyl thio-beta-D-galactopyranoside
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((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
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3-(Phenylsulfanyl)propan-1-ol
CID 5155841
2-(Phenylsulfanyl)cyclohexanol
CID 278135
2-Propanol, 1-(phenylsulfonyl)-, (S)-
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1,2-Propanediol, 3-(o-tolylthio)-
CID 115624
1,2-Propanediol, 3-(p-tolylthio)-
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beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-phenylsulfanylhexane-2,3-diol?
The IUPAC name of (2S,3R)-1-phenylsulfanylhexane-2,3-diol (CID 14936043) is (2S,3R)-1-phenylsulfanylhexane-2,3-diol.
What is the SMILES notation for (2S,3R)-1-phenylsulfanylhexane-2,3-diol?
The canonical SMILES for (2S,3R)-1-phenylsulfanylhexane-2,3-diol is CCC[C@@H](O)[C@H](O)CSc1ccccc1.
What is the InChIKey of (2S,3R)-1-phenylsulfanylhexane-2,3-diol?
The InChIKey is GGHODTGZQVEXMA-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H18O2S/c1-2-6-11(13)12(14)9-15-10-7-4-3-5-8-10/h3-5,7-8,11-14H,2,6,9H2,1H3/t11-,12-/m1/s1.
What are the key properties of (2S,3R)-1-phenylsulfanylhexane-2,3-diol?
(2S,3R)-1-phenylsulfanylhexane-2,3-diol has a molecular weight of 226.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-phenylsulfanylhexane-2,3-diol is sourced from PubChem (CID 14936043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).