3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one

C12H18O2S2 — CID 24976702

IUPAC3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one
SMILESCC1=C(CCCC2SCCCS2)COC1=O
InChIInChI=1S/C12H18O2S2/c1-9-10(8-14-12(9)13)4-2-5-11-15-6-3-7-16-11/h11H,2-8H2,1H3
InChIKeyBOEUGVIXVLCJBD-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.23
Rot. Bonds4

About 3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one

3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one (PubChem CID 24976702) has the molecular formula C12H18O2S2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one
PubChem CID24976702
Molecular FormulaC12H18O2S2
Molecular Weight258.41 g/mol
Exact Mass258.07
IUPAC Name3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one
SMILESCC1=C(CCCC2SCCCS2)COC1=O
InChIInChI=1S/C12H18O2S2/c1-9-10(8-14-12(9)13)4-2-5-11-15-6-3-7-16-11/h11H,2-8H2,1H3
InChIKeyBOEUGVIXVLCJBD-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one 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 3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one?
The IUPAC name of 3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one (CID 24976702) is 3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for 3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one?
The canonical SMILES for 3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one is CC1=C(CCCC2SCCCS2)COC1=O.
What is the InChIKey of 3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one?
The InChIKey is BOEUGVIXVLCJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S2/c1-9-10(8-14-12(9)13)4-2-5-11-15-6-3-7-16-11/h11H,2-8H2,1H3.
What are the key properties of 3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one?
3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one has a molecular weight of 258.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dithian-2-yl)propyl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 24976702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).