4-prop-1-en-2-ylthiane 1-oxide

C8H14OS — CID 89476823

IUPAC4-prop-1-en-2-ylthiane 1-oxide
SMILESC=C(C)C1CCS(=O)CC1
InChIInChI=1S/C8H14OS/c1-7(2)8-3-5-10(9)6-4-8/h8H,1,3-6H2,2H3
InChIKeyXRVFEOBHIBQQFE-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.72
Rot. Bonds1

About 4-prop-1-en-2-ylthiane 1-oxide

4-prop-1-en-2-ylthiane 1-oxide (PubChem CID 89476823) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 4-prop-1-en-2-ylthiane 1-oxide.

Molecular Properties

Compound Name4-prop-1-en-2-ylthiane 1-oxide
PubChem CID89476823
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name4-prop-1-en-2-ylthiane 1-oxide
SMILESC=C(C)C1CCS(=O)CC1
InChIInChI=1S/C8H14OS/c1-7(2)8-3-5-10(9)6-4-8/h8H,1,3-6H2,2H3
InChIKeyXRVFEOBHIBQQFE-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-1-en-2-ylthiane 1-oxide?
The IUPAC name of 4-prop-1-en-2-ylthiane 1-oxide (CID 89476823) is 4-prop-1-en-2-ylthiane 1-oxide.
What is the SMILES notation for 4-prop-1-en-2-ylthiane 1-oxide?
The canonical SMILES for 4-prop-1-en-2-ylthiane 1-oxide is C=C(C)C1CCS(=O)CC1.
What is the InChIKey of 4-prop-1-en-2-ylthiane 1-oxide?
The InChIKey is XRVFEOBHIBQQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-7(2)8-3-5-10(9)6-4-8/h8H,1,3-6H2,2H3.
What are the key properties of 4-prop-1-en-2-ylthiane 1-oxide?
4-prop-1-en-2-ylthiane 1-oxide has a molecular weight of 158.27 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-en-2-ylthiane 1-oxide is sourced from PubChem (CID 89476823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).