(E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol

C12H16O4S — CID 134894017

IUPAC(E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)/C=C/Sc1ccccc1
InChIInChI=1S/C12H16O4S/c13-8-11(15)12(16)10(14)6-7-17-9-4-2-1-3-5-9/h1-7,10-16H,8H2/b7-6+/t10-,11-,12+/m1/s1
InChIKeyPTBJDTWCNJPZQF-SBMYGGQKSA-N
MW256.32 g/mol
LogP0.37
Rot. Bonds6

About (E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol

(E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol (PubChem CID 134894017) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is (E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol.

Molecular Properties

Compound Name(E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol
PubChem CID134894017
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name(E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)/C=C/Sc1ccccc1
InChIInChI=1S/C12H16O4S/c13-8-11(15)12(16)10(14)6-7-17-9-4-2-1-3-5-9/h1-7,10-16H,8H2/b7-6+/t10-,11-,12+/m1/s1
InChIKeyPTBJDTWCNJPZQF-SBMYGGQKSA-N
XLogP0.37
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 21231
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beta-D-Glucofuranoside, phenyl 1-thio-
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Phenyl beta-D-thiogalactopyranoside
CID 314404
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)oxolane-3,4-diol
CID 46875436
(3S,4S,2R,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479977
(2S,3S,4S,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479994
5-Phenylsulfanylpentan-1-ol
CID 346015
(s)-(+)-5-(Phenylthio)-2-pentanol
CID 10012926
(2S,3R,4E)-1-phenylsulfanylhepta-4,6-diene-2,3-diol
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CID 10466912

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol?
The IUPAC name of (E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol (CID 134894017) is (E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol.
What is the SMILES notation for (E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol?
The canonical SMILES for (E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol is OC[C@@H](O)[C@@H](O)[C@H](O)/C=C/Sc1ccccc1.
What is the InChIKey of (E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol?
The InChIKey is PTBJDTWCNJPZQF-SBMYGGQKSA-N. The full InChI is InChI=1S/C12H16O4S/c13-8-11(15)12(16)10(14)6-7-17-9-4-2-1-3-5-9/h1-7,10-16H,8H2/b7-6+/t10-,11-,12+/m1/s1.
What are the key properties of (E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol?
(E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol has a molecular weight of 256.32 g/mol, XLogP of 0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S,4R)-6-phenylsulfanylhex-5-ene-1,2,3,4-tetrol is sourced from PubChem (CID 134894017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).