(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol

C12H24OS2 — CID 56945475

IUPAC(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol
SMILESCCCC[C@@H](O)[C@@H](C)CC1SCCCS1
InChIInChI=1S/C12H24OS2/c1-3-4-6-11(13)10(2)9-12-14-7-5-8-15-12/h10-13H,3-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyMFFQIWISNVFYSH-WDEREUQCSA-N
MW248.46 g/mol
LogP3.76
Rot. Bonds6

About (2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol

(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol (PubChem CID 56945475) has the molecular formula C12H24OS2 and a molecular weight of 248.46 g/mol. Its IUPAC name is (2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol
PubChem CID56945475
Molecular FormulaC12H24OS2
Molecular Weight248.46 g/mol
Exact Mass248.13
IUPAC Name(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol
SMILESCCCC[C@@H](O)[C@@H](C)CC1SCCCS1
InChIInChI=1S/C12H24OS2/c1-3-4-6-11(13)10(2)9-12-14-7-5-8-15-12/h10-13H,3-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyMFFQIWISNVFYSH-WDEREUQCSA-N
XLogP3.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Ethyl-2,3-dimethylthian-4-ol
CID 3430060
1,5-Dithiaspiro[5.11]heptadec-7-ylmethanol
CID 382564
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
(2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol
CID 12000580
Cyclohexyl(1,3-dithian-2-yl)methanol
CID 12556860
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
cis-(1R,2S)-2-(1,3-dithian-2-ylmethyl)cyclohexan-1-ol
CID 135038715
5,5,5-Trifluoro-1-(thian-4-yl)pentan-2-ol
CID 105104596
6,6,6-Trifluoro-1-(thian-4-yl)hexan-2-ol
CID 105120557
3-Fluoro-4-(thian-3-yl)butan-2-ol
CID 105446587

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol?
The IUPAC name of (2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol (CID 56945475) is (2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol.
What is the SMILES notation for (2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol?
The canonical SMILES for (2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol is CCCC[C@@H](O)[C@@H](C)CC1SCCCS1.
What is the InChIKey of (2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol?
The InChIKey is MFFQIWISNVFYSH-WDEREUQCSA-N. The full InChI is InChI=1S/C12H24OS2/c1-3-4-6-11(13)10(2)9-12-14-7-5-8-15-12/h10-13H,3-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol?
(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol has a molecular weight of 248.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol is sourced from PubChem (CID 56945475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).