3-hexylthiolane 1,1-dioxide

C10H20O2S — CID 543842

IUPAC3-hexylthiolane 1,1-dioxide
SMILESCCCCCCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H20O2S/c1-2-3-4-5-6-10-7-8-13(11,12)9-10/h10H,2-9H2,1H3
InChIKeyWWIDOFKGVGTPPX-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.39
Rot. Bonds5

About 3-hexylthiolane 1,1-dioxide

3-hexylthiolane 1,1-dioxide (PubChem CID 543842) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 3-hexylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-hexylthiolane 1,1-dioxide
PubChem CID543842
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name3-hexylthiolane 1,1-dioxide
SMILESCCCCCCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H20O2S/c1-2-3-4-5-6-10-7-8-13(11,12)9-10/h10H,2-9H2,1H3
InChIKeyWWIDOFKGVGTPPX-UHFFFAOYSA-N
XLogP2.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexylthiolane 1,1-dioxide?
The IUPAC name of 3-hexylthiolane 1,1-dioxide (CID 543842) is 3-hexylthiolane 1,1-dioxide.
What is the SMILES notation for 3-hexylthiolane 1,1-dioxide?
The canonical SMILES for 3-hexylthiolane 1,1-dioxide is CCCCCCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-hexylthiolane 1,1-dioxide?
The InChIKey is WWIDOFKGVGTPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-2-3-4-5-6-10-7-8-13(11,12)9-10/h10H,2-9H2,1H3.
What are the key properties of 3-hexylthiolane 1,1-dioxide?
3-hexylthiolane 1,1-dioxide has a molecular weight of 204.33 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylthiolane 1,1-dioxide is sourced from PubChem (CID 543842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).