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

C11H22O2S2 — CID 134985708

IUPAC(2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol
SMILESC[C@H](C[C@H](C)C1SCCCS1)[C@H](O)CO
InChIInChI=1S/C11H22O2S2/c1-8(10(13)7-12)6-9(2)11-14-4-3-5-15-11/h8-13H,3-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyOTSLZTNBBIQKMV-KXUCPTDWSA-N
MW250.43 g/mol
LogP2.20
Rot. Bonds5

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

(2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol (PubChem CID 134985708) has the molecular formula C11H22O2S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is (2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol.

Molecular Properties

Compound Name(2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol
PubChem CID134985708
Molecular FormulaC11H22O2S2
Molecular Weight250.43 g/mol
Exact Mass250.11
IUPAC Name(2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol
SMILESC[C@H](C[C@H](C)C1SCCCS1)[C@H](O)CO
InChIInChI=1S/C11H22O2S2/c1-8(10(13)7-12)6-9(2)11-14-4-3-5-15-11/h8-13H,3-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyOTSLZTNBBIQKMV-KXUCPTDWSA-N
XLogP2.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol
CID 11197176
2,4-Didesoxy-4-c-methyl-d-arabinohexose diethyldithioacetal
CID 129811316
(2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol
CID 134895183
6,6-Bis(ethylthio)-4-methylhexane-1,2,3,5-tetraol
CID 585952
(2R,3S)-1-(1,3-dithian-2-yl)-3-methylpentan-2-ol
CID 10489139
(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
(2R,3R)-6-cyclohexyl-1-propan-2-ylsulfanylhexane-2,3-diol
CID 18642363
(3,4,5-Trimethyl-6-methylsulfanyloxan-2-yl)methanol
CID 20660413
3-[(2-Methyloxan-4-yl)methylsulfanyl]propan-1-ol
CID 53940170
[(3R,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]methanol
CID 58173897
[(3R,4S,6S)-3,4,5-trimethyl-6-methylsulfanyloxan-2-yl]methanol
CID 58400119

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol?
The IUPAC name of (2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol (CID 134985708) is (2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol.
What is the SMILES notation for (2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol?
The canonical SMILES for (2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol is C[C@H](C[C@H](C)C1SCCCS1)[C@H](O)CO.
What is the InChIKey of (2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol?
The InChIKey is OTSLZTNBBIQKMV-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H22O2S2/c1-8(10(13)7-12)6-9(2)11-14-4-3-5-15-11/h8-13H,3-7H2,1-2H3/t8-,9+,10-/m1/s1.
What are the key properties of (2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol?
(2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol has a molecular weight of 250.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol is sourced from PubChem (CID 134985708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).