(3R,4R)-1-phenylsulfanylhexane-3,4-diol

C12H18O2S — CID 135056692

IUPAC(3R,4R)-1-phenylsulfanylhexane-3,4-diol
SMILESCC[C@@H](O)[C@H](O)CCSc1ccccc1
InChIInChI=1S/C12H18O2S/c1-2-11(13)12(14)8-9-15-10-6-4-3-5-7-10/h3-7,11-14H,2,8-9H2,1H3/t11-,12-/m1/s1
InChIKeyJJVBGZFGMXDTTJ-VXGBXAGGSA-N
MW226.34 g/mol
LogP2.30
Rot. Bonds6

About (3R,4R)-1-phenylsulfanylhexane-3,4-diol

(3R,4R)-1-phenylsulfanylhexane-3,4-diol (PubChem CID 135056692) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is (3R,4R)-1-phenylsulfanylhexane-3,4-diol.

Molecular Properties

Compound Name(3R,4R)-1-phenylsulfanylhexane-3,4-diol
PubChem CID135056692
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name(3R,4R)-1-phenylsulfanylhexane-3,4-diol
SMILESCC[C@@H](O)[C@H](O)CCSc1ccccc1
InChIInChI=1S/C12H18O2S/c1-2-11(13)12(14)8-9-15-10-6-4-3-5-7-10/h3-7,11-14H,2,8-9H2,1H3/t11-,12-/m1/s1
InChIKeyJJVBGZFGMXDTTJ-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
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2-(Phenylsulfanyl)cyclohexanol
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1,2-Propanediol, 3-(o-tolylthio)-
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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-phenylsulfanylhexane-3,4-diol?
The IUPAC name of (3R,4R)-1-phenylsulfanylhexane-3,4-diol (CID 135056692) is (3R,4R)-1-phenylsulfanylhexane-3,4-diol.
What is the SMILES notation for (3R,4R)-1-phenylsulfanylhexane-3,4-diol?
The canonical SMILES for (3R,4R)-1-phenylsulfanylhexane-3,4-diol is CC[C@@H](O)[C@H](O)CCSc1ccccc1.
What is the InChIKey of (3R,4R)-1-phenylsulfanylhexane-3,4-diol?
The InChIKey is JJVBGZFGMXDTTJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H18O2S/c1-2-11(13)12(14)8-9-15-10-6-4-3-5-7-10/h3-7,11-14H,2,8-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of (3R,4R)-1-phenylsulfanylhexane-3,4-diol?
(3R,4R)-1-phenylsulfanylhexane-3,4-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 (3R,4R)-1-phenylsulfanylhexane-3,4-diol is sourced from PubChem (CID 135056692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).