2-prop-2-enylthiane 1-oxide

C8H14OS — CID 70020393

IUPAC2-prop-2-enylthiane 1-oxide
SMILESC=CCC1CCCCS1=O
InChIInChI=1S/C8H14OS/c1-2-5-8-6-3-4-7-10(8)9/h2,8H,1,3-7H2
InChIKeyVVQZNEBJNOTOGC-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.86
Rot. Bonds2

About 2-prop-2-enylthiane 1-oxide

2-prop-2-enylthiane 1-oxide (PubChem CID 70020393) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 2-prop-2-enylthiane 1-oxide.

Molecular Properties

Compound Name2-prop-2-enylthiane 1-oxide
PubChem CID70020393
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name2-prop-2-enylthiane 1-oxide
SMILESC=CCC1CCCCS1=O
InChIInChI=1S/C8H14OS/c1-2-5-8-6-3-4-7-10(8)9/h2,8H,1,3-7H2
InChIKeyVVQZNEBJNOTOGC-UHFFFAOYSA-N
XLogP1.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.86
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 2-prop-2-enylthiane 1-oxide?
The IUPAC name of 2-prop-2-enylthiane 1-oxide (CID 70020393) is 2-prop-2-enylthiane 1-oxide.
What is the SMILES notation for 2-prop-2-enylthiane 1-oxide?
The canonical SMILES for 2-prop-2-enylthiane 1-oxide is C=CCC1CCCCS1=O.
What is the InChIKey of 2-prop-2-enylthiane 1-oxide?
The InChIKey is VVQZNEBJNOTOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-2-5-8-6-3-4-7-10(8)9/h2,8H,1,3-7H2.
What are the key properties of 2-prop-2-enylthiane 1-oxide?
2-prop-2-enylthiane 1-oxide has a molecular weight of 158.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylthiane 1-oxide is sourced from PubChem (CID 70020393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).