5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one

C8H10O4S3 — CID 154647595

IUPAC5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one
SMILESO=C1OC(CSCC2CSC(=O)O2)CS1
InChIInChI=1S/C8H10O4S3/c9-7-11-5(3-14-7)1-13-2-6-4-15-8(10)12-6/h5-6H,1-4H2
InChIKeySIYXXEJFRZDGGG-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.22
Rot. Bonds4

About 5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one

5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one (PubChem CID 154647595) has the molecular formula C8H10O4S3 and a molecular weight of 266.36 g/mol. Its IUPAC name is 5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one
PubChem CID154647595
Molecular FormulaC8H10O4S3
Molecular Weight266.36 g/mol
Exact Mass265.97
IUPAC Name5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one
SMILESO=C1OC(CSCC2CSC(=O)O2)CS1
InChIInChI=1S/C8H10O4S3/c9-7-11-5(3-14-7)1-13-2-6-4-15-8(10)12-6/h5-6H,1-4H2
InChIKeySIYXXEJFRZDGGG-UHFFFAOYSA-N
XLogP2.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-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

Related Compounds

1,6-Bis(1,3-dioxolan-2-one)-2,5-dithiahexane
CID 139055033
5-[2-[(2-Oxo-1,3-oxathiolan-5-yl)methoxy]ethoxymethyl]-1,3-oxathiolan-2-one
CID 154608104
5-[(2-Oxo-1,3-oxathiolan-5-yl)methoxysulfanyloxymethyl]-1,3-oxathiolan-2-one
CID 154674590
Bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate
CID 155286898
1,3-Oxathiolan-5-ylmethyl (2-oxo-1,3-oxathiolan-5-yl)methyl carbonate
CID 155306701
5-[(2-Oxo-1,3-oxathiolan-5-yl)methoxyperoxymethyl]-1,3-oxathiolan-2-one
CID 166896562

Frequently Asked Questions

What is the IUPAC name of 5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one?
The IUPAC name of 5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one (CID 154647595) is 5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one.
What is the SMILES notation for 5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one?
The canonical SMILES for 5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one is O=C1OC(CSCC2CSC(=O)O2)CS1.
What is the InChIKey of 5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one?
The InChIKey is SIYXXEJFRZDGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S3/c9-7-11-5(3-14-7)1-13-2-6-4-15-8(10)12-6/h5-6H,1-4H2.
What are the key properties of 5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one?
5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one has a molecular weight of 266.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-oxo-1,3-oxathiolan-5-yl)methylsulfanylmethyl]-1,3-oxathiolan-2-one is sourced from PubChem (CID 154647595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).