(3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione

C6H12O4S — CID 140693251

IUPAC(3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione
SMILESCC(=S)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O4S/c1-3(11)5(9)6(10)4(8)2-7/h4-10H,2H2,1H3/t4-,5-,6-/m1/s1
InChIKeySOCGDJNMSUGUTO-HSUXUTPPSA-N
MW180.22 g/mol
LogP-1.55
Rot. Bonds4

About (3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione

(3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione (PubChem CID 140693251) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione.

Molecular Properties

Compound Name(3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione
PubChem CID140693251
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione
SMILESCC(=S)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O4S/c1-3(11)5(9)6(10)4(8)2-7/h4-10H,2H2,1H3/t4-,5-,6-/m1/s1
InChIKeySOCGDJNMSUGUTO-HSUXUTPPSA-N
XLogP-1.55
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(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
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
(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
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
CID 158428296
CID 158428296
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione?
The IUPAC name of (3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione (CID 140693251) is (3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione.
What is the SMILES notation for (3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione?
The canonical SMILES for (3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione is CC(=S)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione?
The InChIKey is SOCGDJNMSUGUTO-HSUXUTPPSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3(11)5(9)6(10)4(8)2-7/h4-10H,2H2,1H3/t4-,5-,6-/m1/s1.
What are the key properties of (3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione?
(3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione has a molecular weight of 180.22 g/mol, XLogP of -1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3,4,5,6-tetrahydroxyhexane-2-thione is sourced from PubChem (CID 140693251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).