(2-butyl-1,3-dithiolan-4-yl)methanol

C8H16OS2 — CID 12792468

IUPAC(2-butyl-1,3-dithiolan-4-yl)methanol
SMILESCCCCC1SCC(CO)S1
InChIInChI=1S/C8H16OS2/c1-2-3-4-8-10-6-7(5-9)11-8/h7-9H,2-6H2,1H3
InChIKeyHBVAOANVIFYOGE-UHFFFAOYSA-N
MW192.35 g/mol
LogP2.34
Rot. Bonds4

About (2-butyl-1,3-dithiolan-4-yl)methanol

(2-butyl-1,3-dithiolan-4-yl)methanol (PubChem CID 12792468) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is (2-butyl-1,3-dithiolan-4-yl)methanol.

Molecular Properties

Compound Name(2-butyl-1,3-dithiolan-4-yl)methanol
PubChem CID12792468
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name(2-butyl-1,3-dithiolan-4-yl)methanol
SMILESCCCCC1SCC(CO)S1
InChIInChI=1S/C8H16OS2/c1-2-3-4-8-10-6-7(5-9)11-8/h7-9H,2-6H2,1H3
InChIKeyHBVAOANVIFYOGE-UHFFFAOYSA-N
XLogP2.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-butyl-1,3-dithiolan-4-yl)methanol 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 (2-butyl-1,3-dithiolan-4-yl)methanol?
The IUPAC name of (2-butyl-1,3-dithiolan-4-yl)methanol (CID 12792468) is (2-butyl-1,3-dithiolan-4-yl)methanol.
What is the SMILES notation for (2-butyl-1,3-dithiolan-4-yl)methanol?
The canonical SMILES for (2-butyl-1,3-dithiolan-4-yl)methanol is CCCCC1SCC(CO)S1.
What is the InChIKey of (2-butyl-1,3-dithiolan-4-yl)methanol?
The InChIKey is HBVAOANVIFYOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-2-3-4-8-10-6-7(5-9)11-8/h7-9H,2-6H2,1H3.
What are the key properties of (2-butyl-1,3-dithiolan-4-yl)methanol?
(2-butyl-1,3-dithiolan-4-yl)methanol has a molecular weight of 192.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1,3-dithiolan-4-yl)methanol is sourced from PubChem (CID 12792468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).