(2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol

C11H22O3S2 — CID 134895183

IUPAC(2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol
SMILESC[C@H]([C@H](O)[C@@H](C)C1SCCCS1)[C@H](O)CO
InChIInChI=1S/C11H22O3S2/c1-7(9(13)6-12)10(14)8(2)11-15-4-3-5-16-11/h7-14H,3-6H2,1-2H3/t7-,8+,9+,10-/m0/s1
InChIKeyVIZQDPGSXJKSHK-JLIMGVALSA-N
MW266.43 g/mol
LogP1.17
Rot. Bonds5

About (2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol

(2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol (PubChem CID 134895183) has the molecular formula C11H22O3S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is (2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol
PubChem CID134895183
Molecular FormulaC11H22O3S2
Molecular Weight266.43 g/mol
Exact Mass266.10
IUPAC Name(2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol
SMILESC[C@H]([C@H](O)[C@@H](C)C1SCCCS1)[C@H](O)CO
InChIInChI=1S/C11H22O3S2/c1-7(9(13)6-12)10(14)8(2)11-15-4-3-5-16-11/h7-14H,3-6H2,1-2H3/t7-,8+,9+,10-/m0/s1
InChIKeyVIZQDPGSXJKSHK-JLIMGVALSA-N
XLogP1.17
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol with MolForge

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Related Compounds

(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol
CID 11197176
(1S,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol
CID 14891736
(1R,2R)-1-(1,3-dithian-2-yl)-3,3-dimethylbutane-1,2,4-triol
CID 14891737
2,4-Didesoxy-4-c-methyl-d-arabinohexose diethyldithioacetal
CID 129811316
3-Hydroxymethyl-3-methyl-5-(2-propyl)tetrahydro-4h-thiopyran-4-ol
CID 129874147
(2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol
CID 134985708
6,6-Bis(ethylthio)-4-methylhexane-1,2,3,5-tetraol
CID 585952
(3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol
CID 10934785
(2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol
CID 121002882
(3R,4R,6S)-2-(hydroxymethyl)-4,5-dimethyl-6-methylsulfanyloxan-3-ol
CID 57747712
[(3R,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methanol
CID 58173897
(3R,4R,6S)-6-ethylsulfanyl-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 58307915

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol?
The IUPAC name of (2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol (CID 134895183) is (2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol.
What is the SMILES notation for (2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol?
The canonical SMILES for (2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol is C[C@H]([C@H](O)[C@@H](C)C1SCCCS1)[C@H](O)CO.
What is the InChIKey of (2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol?
The InChIKey is VIZQDPGSXJKSHK-JLIMGVALSA-N. The full InChI is InChI=1S/C11H22O3S2/c1-7(9(13)6-12)10(14)8(2)11-15-4-3-5-16-11/h7-14H,3-6H2,1-2H3/t7-,8+,9+,10-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol?
(2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol has a molecular weight of 266.43 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol is sourced from PubChem (CID 134895183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).