3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide

C9H16O3S — CID 165489674

IUPAC3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide
SMILESCCCC(C)OC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H16O3S/c1-3-4-8(2)12-9-5-6-13(10,11)7-9/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyQCTIBSSPQCKCHN-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.50
Rot. Bonds4

About 3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide

3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 165489674) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide
PubChem CID165489674
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide
SMILESCCCC(C)OC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H16O3S/c1-3-4-8(2)12-9-5-6-13(10,11)7-9/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyQCTIBSSPQCKCHN-UHFFFAOYSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide (CID 165489674) is 3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide is CCCC(C)OC1C=CS(=O)(=O)C1.
What is the InChIKey of 3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is QCTIBSSPQCKCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-4-8(2)12-9-5-6-13(10,11)7-9/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide?
3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 204.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-2-yloxy-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 165489674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).