3-pentoxythiolane 1,1-dioxide

C9H18O3S — CID 3769744

IUPAC3-pentoxythiolane 1,1-dioxide
SMILESCCCCCOC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18O3S/c1-2-3-4-6-12-9-5-7-13(10,11)8-9/h9H,2-8H2,1H3
InChIKeyMWQYMBACUIWRKS-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.38
Rot. Bonds5

About 3-pentoxythiolane 1,1-dioxide

3-pentoxythiolane 1,1-dioxide (PubChem CID 3769744) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-pentoxythiolane 1,1-dioxide.

Molecular Properties

Compound Name3-pentoxythiolane 1,1-dioxide
PubChem CID3769744
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-pentoxythiolane 1,1-dioxide
SMILESCCCCCOC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18O3S/c1-2-3-4-6-12-9-5-7-13(10,11)8-9/h9H,2-8H2,1H3
InChIKeyMWQYMBACUIWRKS-UHFFFAOYSA-N
XLogP1.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pentoxythiolane 1,1-dioxide?
The IUPAC name of 3-pentoxythiolane 1,1-dioxide (CID 3769744) is 3-pentoxythiolane 1,1-dioxide.
What is the SMILES notation for 3-pentoxythiolane 1,1-dioxide?
The canonical SMILES for 3-pentoxythiolane 1,1-dioxide is CCCCCOC1CCS(=O)(=O)C1.
What is the InChIKey of 3-pentoxythiolane 1,1-dioxide?
The InChIKey is MWQYMBACUIWRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-2-3-4-6-12-9-5-7-13(10,11)8-9/h9H,2-8H2,1H3.
What are the key properties of 3-pentoxythiolane 1,1-dioxide?
3-pentoxythiolane 1,1-dioxide has a molecular weight of 206.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxythiolane 1,1-dioxide is sourced from PubChem (CID 3769744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).