(2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol

C6H14O5S — CID 87766833

IUPAC(2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol
SMILESOC[C@H](O)[C@@H](O)[C@H](O)[C@@H](S)CO
InChIInChI=1S/C6H14O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
InChIKeyMODFFAPSNMWPPZ-UNTFVMJOSA-N
MW198.24 g/mol
LogP-2.65
Rot. Bonds5

About (2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol

(2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol (PubChem CID 87766833) has the molecular formula C6H14O5S and a molecular weight of 198.24 g/mol. Its IUPAC name is (2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol
PubChem CID87766833
Molecular FormulaC6H14O5S
Molecular Weight198.24 g/mol
Exact Mass198.06
IUPAC Name(2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol
SMILESOC[C@H](O)[C@@H](O)[C@H](O)[C@@H](S)CO
InChIInChI=1S/C6H14O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
InChIKeyMODFFAPSNMWPPZ-UNTFVMJOSA-N
XLogP-2.65
TPSA101.15 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500198.24
LogP ≤ 5-2.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;iron
CID 173421469
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;methane
CID 155195650
CID 87266813
CID 87266813
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
CID 158428296
CID 158428296
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;methane
CID 159810925
4,5-bis(sulfanyl)pentane-1,2,3-triol
CID 3029713
lithium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydride
CID 173340002

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol?
The IUPAC name of (2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol (CID 87766833) is (2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol.
What is the SMILES notation for (2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol?
The canonical SMILES for (2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol is OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](S)CO.
What is the InChIKey of (2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol?
The InChIKey is MODFFAPSNMWPPZ-UNTFVMJOSA-N. The full InChI is InChI=1S/C6H14O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1.
What are the key properties of (2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol?
(2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol has a molecular weight of 198.24 g/mol, XLogP of -2.65, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-5-sulfanylhexane-1,2,3,4,6-pentol is sourced from PubChem (CID 87766833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).