3-pentylthiolane 1,1-dioxide

C9H18O2S — CID 543814

IUPAC3-pentylthiolane 1,1-dioxide
SMILESCCCCCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18O2S/c1-2-3-4-5-9-6-7-12(10,11)8-9/h9H,2-8H2,1H3
InChIKeyJUKITVAVAFWANY-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.00
Rot. Bonds4

About 3-pentylthiolane 1,1-dioxide

3-pentylthiolane 1,1-dioxide (PubChem CID 543814) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 3-pentylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-pentylthiolane 1,1-dioxide
PubChem CID543814
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name3-pentylthiolane 1,1-dioxide
SMILESCCCCCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18O2S/c1-2-3-4-5-9-6-7-12(10,11)8-9/h9H,2-8H2,1H3
InChIKeyJUKITVAVAFWANY-UHFFFAOYSA-N
XLogP2.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.00
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-pentylthiolane 1,1-dioxide?
The IUPAC name of 3-pentylthiolane 1,1-dioxide (CID 543814) is 3-pentylthiolane 1,1-dioxide.
What is the SMILES notation for 3-pentylthiolane 1,1-dioxide?
The canonical SMILES for 3-pentylthiolane 1,1-dioxide is CCCCCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-pentylthiolane 1,1-dioxide?
The InChIKey is JUKITVAVAFWANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-2-3-4-5-9-6-7-12(10,11)8-9/h9H,2-8H2,1H3.
What are the key properties of 3-pentylthiolane 1,1-dioxide?
3-pentylthiolane 1,1-dioxide has a molecular weight of 190.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylthiolane 1,1-dioxide is sourced from PubChem (CID 543814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).