2-chloro-1,3-dithiane 1,3-dioxide

C4H7ClO2S2 — CID 10910265

IUPAC2-chloro-1,3-dithiane 1,3-dioxide
SMILESO=S1CCCS(=O)C1Cl
InChIInChI=1S/C4H7ClO2S2/c5-4-8(6)2-1-3-9(4)7/h4H,1-3H2
InChIKeyYJKCQGULDGRYJA-UHFFFAOYSA-N
MW186.68 g/mol
LogP0.41
Rot. Bonds

About 2-chloro-1,3-dithiane 1,3-dioxide

2-chloro-1,3-dithiane 1,3-dioxide (PubChem CID 10910265) has the molecular formula C4H7ClO2S2 and a molecular weight of 186.68 g/mol. Its IUPAC name is 2-chloro-1,3-dithiane 1,3-dioxide.

Molecular Properties

Compound Name2-chloro-1,3-dithiane 1,3-dioxide
PubChem CID10910265
Molecular FormulaC4H7ClO2S2
Molecular Weight186.68 g/mol
Exact Mass185.96
IUPAC Name2-chloro-1,3-dithiane 1,3-dioxide
SMILESO=S1CCCS(=O)C1Cl
InChIInChI=1S/C4H7ClO2S2/c5-4-8(6)2-1-3-9(4)7/h4H,1-3H2
InChIKeyYJKCQGULDGRYJA-UHFFFAOYSA-N
XLogP0.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.68
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dithiane, 1,3-dioxide
CID 4460387
(1R,3R)-1,3-dithiane 1,3-dioxide
CID 10855665
CID 73116340
CID 73116340
(1S,3S)-1,3-dithiane 1,3-dioxide
CID 92295596
2-Chloro-1,3-dithiane 1-oxide
CID 10103591
CID 11819295
CID 11819295
(1R,3S)-1,3-dithiane 1,3-dioxide
CID 92475877

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-dithiane 1,3-dioxide?
The IUPAC name of 2-chloro-1,3-dithiane 1,3-dioxide (CID 10910265) is 2-chloro-1,3-dithiane 1,3-dioxide.
What is the SMILES notation for 2-chloro-1,3-dithiane 1,3-dioxide?
The canonical SMILES for 2-chloro-1,3-dithiane 1,3-dioxide is O=S1CCCS(=O)C1Cl.
What is the InChIKey of 2-chloro-1,3-dithiane 1,3-dioxide?
The InChIKey is YJKCQGULDGRYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO2S2/c5-4-8(6)2-1-3-9(4)7/h4H,1-3H2.
What are the key properties of 2-chloro-1,3-dithiane 1,3-dioxide?
2-chloro-1,3-dithiane 1,3-dioxide has a molecular weight of 186.68 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-dithiane 1,3-dioxide is sourced from PubChem (CID 10910265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).