(3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal

C12H24O10S2 — CID 159598536

IUPAC(3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,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.OC[C@H]1SC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/2C6H12O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2;7-1-3(9)5(10)6(11)4(12)2-8/h2-11H,1H2;1,3-6,8-12H,2H2/t2-,3-,4+,5-,6?;3-,4+,5+,6+/m10/s1
InChIKeyMLDWWDLKBOLEND-VDBPQNRRSA-N
MW392.45 g/mol
LogP-4.95
Rot. Bonds6

About (3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal

(3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal (PubChem CID 159598536) has the molecular formula C12H24O10S2 and a molecular weight of 392.45 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal
PubChem CID159598536
Molecular FormulaC12H24O10S2
Molecular Weight392.45 g/mol
Exact Mass392.08
IUPAC Name(3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,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.OC[C@H]1SC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/2C6H12O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2;7-1-3(9)5(10)6(11)4(12)2-8/h2-11H,1H2;1,3-6,8-12H,2H2/t2-,3-,4+,5-,6?;3-,4+,5+,6+/m10/s1
InChIKeyMLDWWDLKBOLEND-VDBPQNRRSA-N
XLogP-4.95
TPSA199.14 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500392.45
LogP ≤ 5-4.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one
CID 42627095
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal
CID 196179
3,4,5-Trihydroxy-6-(hydroxymethyl)thian-2-one
CID 74829137
(2S,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal
CID 87514693
(1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal
CID 159817533
(2S,3S,4R)-5-ethylsulfanylhexane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal
CID 161634560
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal
CID 162122317
(2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal
CID 21115158
(2S,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal
CID 21115159
2,3,5,6-Tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylhexanal
CID 78174119
2-S-beta-D-Glucopyranosyl-2-thio-D-glucose
CID 131887623

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal?
The IUPAC name of (3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal (CID 159598536) is (3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal.
What is the SMILES notation for (3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal?
The canonical SMILES for (3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,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.OC[C@H]1SC(O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal?
The InChIKey is MLDWWDLKBOLEND-VDBPQNRRSA-N. The full InChI is InChI=1S/2C6H12O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2;7-1-3(9)5(10)6(11)4(12)2-8/h2-11H,1H2;1,3-6,8-12H,2H2/t2-,3-,4+,5-,6?;3-,4+,5+,6+/m10/s1.
What are the key properties of (3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal?
(3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal has a molecular weight of 392.45 g/mol, XLogP of -4.95, 6 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal is sourced from PubChem (CID 159598536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).