1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol

C12H24OS2 — CID 107893015

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol
SMILESCCCC(C)C(O)C1SCCSC1CC
InChIInChI=1S/C12H24OS2/c1-4-6-9(3)11(13)12-10(5-2)14-7-8-15-12/h9-13H,4-8H2,1-3H3
InChIKeyDVLQRBOFSDWPHA-UHFFFAOYSA-N
MW248.46 g/mol
LogP3.41
Rot. Bonds5

About 1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol

1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol (PubChem CID 107893015) has the molecular formula C12H24OS2 and a molecular weight of 248.46 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol
PubChem CID107893015
Molecular FormulaC12H24OS2
Molecular Weight248.46 g/mol
Exact Mass248.13
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol
SMILESCCCC(C)C(O)C1SCCSC1CC
InChIInChI=1S/C12H24OS2/c1-4-6-9(3)11(13)12-10(5-2)14-7-8-15-12/h9-13H,4-8H2,1-3H3
InChIKeyDVLQRBOFSDWPHA-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

Analyze 1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol (CID 107893015) is 1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol is CCCC(C)C(O)C1SCCSC1CC.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol?
The InChIKey is DVLQRBOFSDWPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS2/c1-4-6-9(3)11(13)12-10(5-2)14-7-8-15-12/h9-13H,4-8H2,1-3H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol?
1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-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 1-(3-ethyl-1,4-dithian-2-yl)-2-methylpentan-1-ol is sourced from PubChem (CID 107893015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).