1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol

C11H22OS2 — CID 590014

IUPAC1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol
SMILESCCC1(C(O)CC(C)C)SCCCS1
InChIInChI=1S/C11H22OS2/c1-4-11(10(12)8-9(2)3)13-6-5-7-14-11/h9-10,12H,4-8H2,1-3H3
InChIKeyCGRRJYSPPBRICH-UHFFFAOYSA-N
MW234.43 g/mol
LogP3.37
Rot. Bonds4

About 1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol

1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol (PubChem CID 590014) has the molecular formula C11H22OS2 and a molecular weight of 234.43 g/mol. Its IUPAC name is 1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol
PubChem CID590014
Molecular FormulaC11H22OS2
Molecular Weight234.43 g/mol
Exact Mass234.11
IUPAC Name1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol
SMILESCCC1(C(O)CC(C)C)SCCCS1
InChIInChI=1S/C11H22OS2/c1-4-11(10(12)8-9(2)3)13-6-5-7-14-11/h9-10,12H,4-8H2,1-3H3
InChIKeyCGRRJYSPPBRICH-UHFFFAOYSA-N
XLogP3.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Ethyl-2,3-dimethylthian-4-ol
CID 3430060
2-(1-Hydroxybutyl)-2-methyl-1,3-dithian
CID 12476960
2-Isopropyl-2-(alpha-Hydroxybutyl)-1,3-Dithiane
CID 14569688
2,2,6,6-Tetramethylthian-4-ol
CID 21678027
(2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol
CID 12000580
1,1-Bis(ethylsulfanyl)-2,4-dimethylpentan-3-ol
CID 12129078
1-(2-Ethyl-1,3-dithian-2-yl)butan-1-ol
CID 12476962
1-(2-Tert-butyl-1,3-dithian-2-yl)butan-1-ol
CID 14569689
(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol
CID 56945475
(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)-4-methyl-2-propylthiolan-3-ol
CID 12119764

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol?
The IUPAC name of 1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol (CID 590014) is 1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol.
What is the SMILES notation for 1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol?
The canonical SMILES for 1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol is CCC1(C(O)CC(C)C)SCCCS1.
What is the InChIKey of 1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol?
The InChIKey is CGRRJYSPPBRICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS2/c1-4-11(10(12)8-9(2)3)13-6-5-7-14-11/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol?
1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol has a molecular weight of 234.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,3-dithian-2-yl)-3-methylbutan-1-ol is sourced from PubChem (CID 590014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).