4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one

C13H16O2S3 — CID 10335001

IUPAC4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one
SMILESCc1ccc(C2(C3COC(=O)C3)SCCCS2)s1
InChIInChI=1S/C13H16O2S3/c1-9-3-4-11(18-9)13(16-5-2-6-17-13)10-7-12(14)15-8-10/h3-4,10H,2,5-8H2,1H3
InChIKeyYXADJNQLMNSAFY-UHFFFAOYSA-N
MW300.47 g/mol
LogP3.64
Rot. Bonds2

About 4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one

4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one (PubChem CID 10335001) has the molecular formula C13H16O2S3 and a molecular weight of 300.47 g/mol. Its IUPAC name is 4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one.

Molecular Properties

Compound Name4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one
PubChem CID10335001
Molecular FormulaC13H16O2S3
Molecular Weight300.47 g/mol
Exact Mass300.03
IUPAC Name4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one
SMILESCc1ccc(C2(C3COC(=O)C3)SCCCS2)s1
InChIInChI=1S/C13H16O2S3/c1-9-3-4-11(18-9)13(16-5-2-6-17-13)10-7-12(14)15-8-10/h3-4,10H,2,5-8H2,1H3
InChIKeyYXADJNQLMNSAFY-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-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 4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one?
The IUPAC name of 4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one (CID 10335001) is 4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one.
What is the SMILES notation for 4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one?
The canonical SMILES for 4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one is Cc1ccc(C2(C3COC(=O)C3)SCCCS2)s1.
What is the InChIKey of 4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one?
The InChIKey is YXADJNQLMNSAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S3/c1-9-3-4-11(18-9)13(16-5-2-6-17-13)10-7-12(14)15-8-10/h3-4,10H,2,5-8H2,1H3.
What are the key properties of 4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one?
4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one has a molecular weight of 300.47 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methylthiophen-2-yl)-1,3-dithian-2-yl]oxolan-2-one is sourced from PubChem (CID 10335001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).