2-prop-1-enylthiolane

C7H12S — CID 58476119

IUPAC2-prop-1-enylthiolane
SMILESCC=CC1CCCS1
InChIInChI=1S/C7H12S/c1-2-4-7-5-3-6-8-7/h2,4,7H,3,5-6H2,1H3
InChIKeyWWPFJERTOAFQFO-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.46
Rot. Bonds1

About 2-prop-1-enylthiolane

2-prop-1-enylthiolane (PubChem CID 58476119) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 2-prop-1-enylthiolane.

Molecular Properties

Compound Name2-prop-1-enylthiolane
PubChem CID58476119
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name2-prop-1-enylthiolane
SMILESCC=CC1CCCS1
InChIInChI=1S/C7H12S/c1-2-4-7-5-3-6-8-7/h2,4,7H,3,5-6H2,1H3
InChIKeyWWPFJERTOAFQFO-UHFFFAOYSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.46
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-1-enylthiolane?
The IUPAC name of 2-prop-1-enylthiolane (CID 58476119) is 2-prop-1-enylthiolane.
What is the SMILES notation for 2-prop-1-enylthiolane?
The canonical SMILES for 2-prop-1-enylthiolane is CC=CC1CCCS1.
What is the InChIKey of 2-prop-1-enylthiolane?
The InChIKey is WWPFJERTOAFQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-2-4-7-5-3-6-8-7/h2,4,7H,3,5-6H2,1H3.
What are the key properties of 2-prop-1-enylthiolane?
2-prop-1-enylthiolane has a molecular weight of 128.24 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-enylthiolane is sourced from PubChem (CID 58476119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).