5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol

C12H24OS2 — CID 83161760

IUPAC5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol
SMILESCC(C)CCCC(O)C1SCCSC1C
InChIInChI=1S/C12H24OS2/c1-9(2)5-4-6-11(13)12-10(3)14-7-8-15-12/h9-13H,4-8H2,1-3H3
InChIKeyIBQWSXMKJVYRJG-UHFFFAOYSA-N
MW248.46 g/mol
LogP3.41
Rot. Bonds5

About 5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol

5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol (PubChem CID 83161760) has the molecular formula C12H24OS2 and a molecular weight of 248.46 g/mol. Its IUPAC name is 5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol.

Molecular Properties

Compound Name5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol
PubChem CID83161760
Molecular FormulaC12H24OS2
Molecular Weight248.46 g/mol
Exact Mass248.13
IUPAC Name5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol
SMILESCC(C)CCCC(O)C1SCCSC1C
InChIInChI=1S/C12H24OS2/c1-9(2)5-4-6-11(13)12-10(3)14-7-8-15-12/h9-13H,4-8H2,1-3H3
InChIKeyIBQWSXMKJVYRJG-UHFFFAOYSA-N
XLogP3.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Ethyl-2,3-dimethylthian-4-ol
CID 3430060
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,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol
CID 56945475
3-Fluoro-4-(thian-3-yl)butan-2-ol
CID 105446587
3-Fluoro-4-(thian-4-yl)butan-2-ol
CID 105446588
1-(1,3-Dithian-2-yl)octan-3-ol
CID 583410
1-(2-Ethyl-[1,3]dithian-2-yl)-3-methyl-butan-1-ol
CID 590014
(3R,4R,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-3,4-diol
CID 10934785
(2R,3S)-2-(2-hydroxypropan-2-yl)thian-3-ol
CID 11008464
1,3-Dithiane-2-propanol, alpha-pentyl-, (R)-
CID 14466548
(2S,3S,4R)-1-(1,3-dithian-2-yl)-3,5-dimethylhexane-2,4-diol
CID 121002882

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol?
The IUPAC name of 5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol (CID 83161760) is 5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol.
What is the SMILES notation for 5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol?
The canonical SMILES for 5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol is CC(C)CCCC(O)C1SCCSC1C.
What is the InChIKey of 5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol?
The InChIKey is IBQWSXMKJVYRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS2/c1-9(2)5-4-6-11(13)12-10(3)14-7-8-15-12/h9-13H,4-8H2,1-3H3.
What are the key properties of 5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol?
5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol has a molecular weight of 248.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol is sourced from PubChem (CID 83161760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).