1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol

C8H16O2S2 — CID 5246946

IUPAC1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol
SMILESCCC(O)C1(C)SCCCS1=O
InChIInChI=1S/C8H16O2S2/c1-3-7(9)8(2)11-5-4-6-12(8)10/h7,9H,3-6H2,1-2H3
InChIKeyKSHBYFBAIQJXLI-UHFFFAOYSA-N
MW208.35 g/mol
LogP1.36
Rot. Bonds2

About 1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol

1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol (PubChem CID 5246946) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol.

Molecular Properties

Compound Name1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol
PubChem CID5246946
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Name1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol
SMILESCCC(O)C1(C)SCCCS1=O
InChIInChI=1S/C8H16O2S2/c1-3-7(9)8(2)11-5-4-6-12(8)10/h7,9H,3-6H2,1-2H3
InChIKeyKSHBYFBAIQJXLI-UHFFFAOYSA-N
XLogP1.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-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-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol?
The IUPAC name of 1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol (CID 5246946) is 1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol.
What is the SMILES notation for 1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol?
The canonical SMILES for 1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol is CCC(O)C1(C)SCCCS1=O.
What is the InChIKey of 1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol?
The InChIKey is KSHBYFBAIQJXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S2/c1-3-7(9)8(2)11-5-4-6-12(8)10/h7,9H,3-6H2,1-2H3.
What are the key properties of 1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol?
1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol has a molecular weight of 208.35 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-oxo-1,3-dithian-2-yl)propan-1-ol is sourced from PubChem (CID 5246946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).