2-sulfonyl-1,3-dithiane

C4H6O2S3 — CID 175768464

IUPAC2-sulfonyl-1,3-dithiane
SMILESO=S(=O)=C1SCCCS1
InChIInChI=1S/C4H6O2S3/c5-9(6)4-7-2-1-3-8-4/h1-3H2
InChIKeyKSTJBYDIYVFFLG-UHFFFAOYSA-N
MW182.29 g/mol
LogP0.82
Rot. Bonds

About 2-sulfonyl-1,3-dithiane

2-sulfonyl-1,3-dithiane (PubChem CID 175768464) has the molecular formula C4H6O2S3 and a molecular weight of 182.29 g/mol. Its IUPAC name is 2-sulfonyl-1,3-dithiane.

Molecular Properties

Compound Name2-sulfonyl-1,3-dithiane
PubChem CID175768464
Molecular FormulaC4H6O2S3
Molecular Weight182.29 g/mol
Exact Mass181.95
IUPAC Name2-sulfonyl-1,3-dithiane
SMILESO=S(=O)=C1SCCCS1
InChIInChI=1S/C4H6O2S3/c5-9(6)4-7-2-1-3-8-4/h1-3H2
InChIKeyKSTJBYDIYVFFLG-UHFFFAOYSA-N
XLogP0.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfonyl-1,3-dithiane?
The IUPAC name of 2-sulfonyl-1,3-dithiane (CID 175768464) is 2-sulfonyl-1,3-dithiane.
What is the SMILES notation for 2-sulfonyl-1,3-dithiane?
The canonical SMILES for 2-sulfonyl-1,3-dithiane is O=S(=O)=C1SCCCS1.
What is the InChIKey of 2-sulfonyl-1,3-dithiane?
The InChIKey is KSTJBYDIYVFFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S3/c5-9(6)4-7-2-1-3-8-4/h1-3H2.
What are the key properties of 2-sulfonyl-1,3-dithiane?
2-sulfonyl-1,3-dithiane has a molecular weight of 182.29 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonyl-1,3-dithiane is sourced from PubChem (CID 175768464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).