(3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol

C12H24O3S2 — CID 11974077

IUPAC(3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol
SMILESCC(C)(C1SCCCS1)[C@@H](O)C[C@H](O)CCO
InChIInChI=1S/C12H24O3S2/c1-12(2,11-16-6-3-7-17-11)10(15)8-9(14)4-5-13/h9-11,13-15H,3-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyMMEBLINIIDRLRH-ZJUUUORDSA-N
MW280.45 g/mol
LogP1.70
Rot. Bonds6

About (3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol

(3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol (PubChem CID 11974077) has the molecular formula C12H24O3S2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol.

Molecular Properties

Compound Name(3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol
PubChem CID11974077
Molecular FormulaC12H24O3S2
Molecular Weight280.45 g/mol
Exact Mass280.12
IUPAC Name(3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol
SMILESCC(C)(C1SCCCS1)[C@@H](O)C[C@H](O)CCO
InChIInChI=1S/C12H24O3S2/c1-12(2,11-16-6-3-7-17-11)10(15)8-9(14)4-5-13/h9-11,13-15H,3-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyMMEBLINIIDRLRH-ZJUUUORDSA-N
XLogP1.70
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Tert-butyl-1,3-dithian-2-yl)butan-1-ol
CID 14569689
1,1'-[3-(Methylsulfanylmethyl)tetrahydro-2h-thiopyran-3,5-diyl]diethanol
CID 129750551
(3R,5R)-6-(1,3-dithian-2-yl)-4,4-dimethylhexane-1,3,5-triol
CID 10902016
(2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol
CID 121002882
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,6-dimethylthiane-3,5-diol
CID 59651583
1-[5-(1,2,3-Trihydroxypropyl)-1,3-dithian-5-yl]propane-1,2,3-triol
CID 87303605
6-[2-(6-Hydroxy-5,5-dimethylhexyl)-1,3-dithian-2-yl]-2,2-dimethylhexan-1-ol
CID 88576345
(3R,5R)-5-(1,3-dithian-2-yl)-2,2-dimethylhexane-1,3-diol
CID 10730358
(2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol
CID 10922963
(3S,5R)-6-(1,3-dithian-2-yl)hexane-1,3,5-triol
CID 11402524
7-(2-Ethyl-1,3-dithian-2-yl)-2-methyl-3-heptanol
CID 24976668
(2R,3S,4R,6R)-6-(1,3-dithian-2-yl)-2,4-dimethylheptane-1,3-diol
CID 44184855

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol?
The IUPAC name of (3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol (CID 11974077) is (3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol.
What is the SMILES notation for (3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol?
The canonical SMILES for (3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol is CC(C)(C1SCCCS1)[C@@H](O)C[C@H](O)CCO.
What is the InChIKey of (3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol?
The InChIKey is MMEBLINIIDRLRH-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H24O3S2/c1-12(2,11-16-6-3-7-17-11)10(15)8-9(14)4-5-13/h9-11,13-15H,3-8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol?
(3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol has a molecular weight of 280.45 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol is sourced from PubChem (CID 11974077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).