(2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol

C12H24O2S2 — CID 121002882

IUPAC(2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol
SMILESCC(C)[C@@H](O)[C@@H](C)[C@@H](O)CC1SCCCS1
InChIInChI=1S/C12H24O2S2/c1-8(2)12(14)9(3)10(13)7-11-15-5-4-6-16-11/h8-14H,4-7H2,1-3H3/t9-,10-,12+/m0/s1
InChIKeyUMGUDJFMZDNFMM-JBLDHEPKSA-N
MW264.46 g/mol
LogP2.59
Rot. Bonds5

About (2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol

(2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol (PubChem CID 121002882) has the molecular formula C12H24O2S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is (2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol.

Molecular Properties

Compound Name(2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol
PubChem CID121002882
Molecular FormulaC12H24O2S2
Molecular Weight264.46 g/mol
Exact Mass264.12
IUPAC Name(2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol
SMILESCC(C)[C@@H](O)[C@@H](C)[C@@H](O)CC1SCCCS1
InChIInChI=1S/C12H24O2S2/c1-8(2)12(14)9(3)10(13)7-11-15-5-4-6-16-11/h8-14H,4-7H2,1-3H3/t9-,10-,12+/m0/s1
InChIKeyUMGUDJFMZDNFMM-JBLDHEPKSA-N
XLogP2.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-Ethyl-2,3-dimethylthian-4-ol
CID 3430060
(3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol
CID 11974077
2-Isopropyl-2-(alpha-Hydroxybutyl)-1,3-Dithiane
CID 14569688
(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol
CID 11197176
1-(2-Tert-butyl-1,3-dithian-2-yl)butan-1-ol
CID 14569689
(1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol
CID 14764451
(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol
CID 56945475
(2S,3R,4S,5R)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2,4-triol
CID 134895183
(2S,3R,5S)-5-(1,3-dithian-2-yl)-3-methylhexane-1,2-diol
CID 134985708
1-(2-Ethyl-[1,3]dithian-2-yl)-3-methyl-butan-1-ol
CID 590014
(2R,3S)-1-(1,3-dithian-2-yl)-3-methylpentan-2-ol
CID 10489139
(3R,5R)-6-(1,3-dithian-2-yl)-4,4-dimethylhexane-1,3,5-triol
CID 10902016

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol?
The IUPAC name of (2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol (CID 121002882) is (2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol.
What is the SMILES notation for (2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol?
The canonical SMILES for (2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol is CC(C)[C@@H](O)[C@@H](C)[C@@H](O)CC1SCCCS1.
What is the InChIKey of (2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol?
The InChIKey is UMGUDJFMZDNFMM-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H24O2S2/c1-8(2)12(14)9(3)10(13)7-11-15-5-4-6-16-11/h8-14H,4-7H2,1-3H3/t9-,10-,12+/m0/s1.
What are the key properties of (2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol?
(2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol has a molecular weight of 264.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol is sourced from PubChem (CID 121002882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).