(2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol

C16H18O2S2 — CID 44514249

IUPAC(2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol
SMILESO[C@@H](CSc1ccccc1)[C@@H](O)CSc1ccccc1
InChIInChI=1S/C16H18O2S2/c17-15(11-19-13-7-3-1-4-8-13)16(18)12-20-14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16-/m0/s1
InChIKeyLKJUDZXFDWJPFQ-HOTGVXAUSA-N
MW306.45 g/mol
LogP3.29
Rot. Bonds7

About (2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol

(2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol (PubChem CID 44514249) has the molecular formula C16H18O2S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol.

Molecular Properties

Compound Name(2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol
PubChem CID44514249
Molecular FormulaC16H18O2S2
Molecular Weight306.45 g/mol
Exact Mass306.07
IUPAC Name(2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol
SMILESO[C@@H](CSc1ccccc1)[C@@H](O)CSc1ccccc1
InChIInChI=1S/C16H18O2S2/c17-15(11-19-13-7-3-1-4-8-13)16(18)12-20-14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16-/m0/s1
InChIKeyLKJUDZXFDWJPFQ-HOTGVXAUSA-N
XLogP3.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Phenylthio)-2-propanol
CID 99788
3-(Phenylthio)-1,2-propanediol
CID 21231
((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
3-(Phenylsulfanyl)propan-1-ol
CID 5155841
2-(Phenylsulfanyl)cyclohexanol
CID 278135
5-Phenylsulfanylpentan-1-ol
CID 346015
2-Butanol, 1-(phenylthio)-
CID 580222
4-(Phenylsulfanyl)-2-butanol
CID 11019506
2-[2-(2-Hydroxyethylsulfanyl)phenyl]sulfanylethanol
CID 57637437
1-(Phenylsulfanyl)-3-[(propan-2-yl)oxy]propan-2-ol
CID 60670968
3-((2-((3-Hydroxypropyl)thio)phenyl)thio)-1-propanol
CID 373745
3-Methyl-1-(phenylsulfanyl)butan-2-ol
CID 12562878

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol?
The IUPAC name of (2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol (CID 44514249) is (2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol.
What is the SMILES notation for (2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol?
The canonical SMILES for (2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol is O[C@@H](CSc1ccccc1)[C@@H](O)CSc1ccccc1.
What is the InChIKey of (2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol?
The InChIKey is LKJUDZXFDWJPFQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H18O2S2/c17-15(11-19-13-7-3-1-4-8-13)16(18)12-20-14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16-/m0/s1.
What are the key properties of (2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol?
(2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol has a molecular weight of 306.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol is sourced from PubChem (CID 44514249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).