3-chlorothiane 1,1-dioxide

C5H9ClO2S — CID 13280496

IUPAC3-chlorothiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Cl)C1
InChIInChI=1S/C5H9ClO2S/c6-5-2-1-3-9(7,8)4-5/h5H,1-4H2
InChIKeyTXSHEMQBWAKLJW-UHFFFAOYSA-N
MW168.64 g/mol
LogP0.80
Rot. Bonds

About 3-chlorothiane 1,1-dioxide

3-chlorothiane 1,1-dioxide (PubChem CID 13280496) has the molecular formula C5H9ClO2S and a molecular weight of 168.64 g/mol. Its IUPAC name is 3-chlorothiane 1,1-dioxide.

Molecular Properties

Compound Name3-chlorothiane 1,1-dioxide
PubChem CID13280496
Molecular FormulaC5H9ClO2S
Molecular Weight168.64 g/mol
Exact Mass168.00
IUPAC Name3-chlorothiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Cl)C1
InChIInChI=1S/C5H9ClO2S/c6-5-2-1-3-9(7,8)4-5/h5H,1-4H2
InChIKeyTXSHEMQBWAKLJW-UHFFFAOYSA-N
XLogP0.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.64
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chlorothiane 1,1-dioxide?
The IUPAC name of 3-chlorothiane 1,1-dioxide (CID 13280496) is 3-chlorothiane 1,1-dioxide.
What is the SMILES notation for 3-chlorothiane 1,1-dioxide?
The canonical SMILES for 3-chlorothiane 1,1-dioxide is O=S1(=O)CCCC(Cl)C1.
What is the InChIKey of 3-chlorothiane 1,1-dioxide?
The InChIKey is TXSHEMQBWAKLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2S/c6-5-2-1-3-9(7,8)4-5/h5H,1-4H2.
What are the key properties of 3-chlorothiane 1,1-dioxide?
3-chlorothiane 1,1-dioxide has a molecular weight of 168.64 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorothiane 1,1-dioxide is sourced from PubChem (CID 13280496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).