2-sulfinyl-1,3-dithiane

C4H6OS3 — CID 15914593

IUPAC2-sulfinyl-1,3-dithiane
SMILESO=S=C1SCCCS1
InChIInChI=1S/C4H6OS3/c5-8-4-6-2-1-3-7-4/h1-3H2
InChIKeyQCLUSEYRGQRZQX-UHFFFAOYSA-N
MW166.29 g/mol
LogP1.16
Rot. Bonds

About 2-sulfinyl-1,3-dithiane

2-sulfinyl-1,3-dithiane (PubChem CID 15914593) has the molecular formula C4H6OS3 and a molecular weight of 166.29 g/mol. Its IUPAC name is 2-sulfinyl-1,3-dithiane.

Molecular Properties

Compound Name2-sulfinyl-1,3-dithiane
PubChem CID15914593
Molecular FormulaC4H6OS3
Molecular Weight166.29 g/mol
Exact Mass165.96
IUPAC Name2-sulfinyl-1,3-dithiane
SMILESO=S=C1SCCCS1
InChIInChI=1S/C4H6OS3/c5-8-4-6-2-1-3-7-4/h1-3H2
InChIKeyQCLUSEYRGQRZQX-UHFFFAOYSA-N
XLogP1.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-sulfinyl-1,3-dithiane 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

1,3-Dithiane-2-thione
CID 137194
1,3-Dithiane-1-oxide
CID 27890
r-1,3-Dithiane 1-oxide
CID 9574111
(1S)-1,3-dithiane 1-oxide
CID 10898774
Lithium 1-oxo-1lambda~4~,3-dithian-2-ide
CID 71400923
2-Sulfonyl-1,3-dithiane
CID 175768464
2,2-Dideuterio-1,3-dithiane 1-oxide
CID 21677413

Frequently Asked Questions

What is the IUPAC name of 2-sulfinyl-1,3-dithiane?
The IUPAC name of 2-sulfinyl-1,3-dithiane (CID 15914593) is 2-sulfinyl-1,3-dithiane.
What is the SMILES notation for 2-sulfinyl-1,3-dithiane?
The canonical SMILES for 2-sulfinyl-1,3-dithiane is O=S=C1SCCCS1.
What is the InChIKey of 2-sulfinyl-1,3-dithiane?
The InChIKey is QCLUSEYRGQRZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6OS3/c5-8-4-6-2-1-3-7-4/h1-3H2.
What are the key properties of 2-sulfinyl-1,3-dithiane?
2-sulfinyl-1,3-dithiane has a molecular weight of 166.29 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfinyl-1,3-dithiane is sourced from PubChem (CID 15914593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).