(2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal

C6H12O5S — CID 20847505

IUPAC(2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](S)CO
InChIInChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1
InChIKeyIJJLRUSZMLMXCN-KVTDHHQDSA-N
MW196.22 g/mol
LogP-2.44
Rot. Bonds5

About (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal

(2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal (PubChem CID 20847505) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal
PubChem CID20847505
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name(2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](S)CO
InChIInChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1
InChIKeyIJJLRUSZMLMXCN-KVTDHHQDSA-N
XLogP-2.44
TPSA97.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-2.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Thioglucose
CID 88527
D-Glucose, 6-thio-
CID 55254179
D-Glucose, 5-thio-
CID 1841
GlyTouCan:G59906NF
CID 10773319
Sodium thiogluconate
CID 18647631
Sulfhydryl dextrose
CID 18647632
4-Thioglucose
CID 21145274
CID 53679479
CID 53679479
(2R,4R,5R)-2,4,5,6-Tetrahydroxy-1-sulfanylhexan-3-one
CID 53679480
(2S,4R,5R)-2,4,5,6-tetrahydroxy-1-sulfanylhexan-3-one
CID 53679481
(2S,4R,5S)-2,4,5,6-tetrahydroxy-1-sulfanylhexan-3-one
CID 53679482
(2R,4S,5R)-2,4,5,6-tetrahydroxy-1-sulfanylhexan-3-one
CID 53679483

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal?
The IUPAC name of (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal (CID 20847505) is (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal.
What is the SMILES notation for (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal?
The canonical SMILES for (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal is O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](S)CO.
What is the InChIKey of (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal?
The InChIKey is IJJLRUSZMLMXCN-KVTDHHQDSA-N. The full InChI is InChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal?
(2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal has a molecular weight of 196.22 g/mol, XLogP of -2.44, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal is sourced from PubChem (CID 20847505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).