3-methylidene-2-propylthietane

C7H12S — CID 21039879

IUPAC3-methylidene-2-propylthietane
SMILESC=C1CSC1CCC
InChIInChI=1S/C7H12S/c1-3-4-7-6(2)5-8-7/h7H,2-5H2,1H3
InChIKeyPJHHDZOYBYRGFQ-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.46
Rot. Bonds2

About 3-methylidene-2-propylthietane

3-methylidene-2-propylthietane (PubChem CID 21039879) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 3-methylidene-2-propylthietane.

Molecular Properties

Compound Name3-methylidene-2-propylthietane
PubChem CID21039879
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name3-methylidene-2-propylthietane
SMILESC=C1CSC1CCC
InChIInChI=1S/C7H12S/c1-3-4-7-6(2)5-8-7/h7H,2-5H2,1H3
InChIKeyPJHHDZOYBYRGFQ-UHFFFAOYSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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 3-methylidene-2-propylthietane?
The IUPAC name of 3-methylidene-2-propylthietane (CID 21039879) is 3-methylidene-2-propylthietane.
What is the SMILES notation for 3-methylidene-2-propylthietane?
The canonical SMILES for 3-methylidene-2-propylthietane is C=C1CSC1CCC.
What is the InChIKey of 3-methylidene-2-propylthietane?
The InChIKey is PJHHDZOYBYRGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-3-4-7-6(2)5-8-7/h7H,2-5H2,1H3.
What are the key properties of 3-methylidene-2-propylthietane?
3-methylidene-2-propylthietane has a molecular weight of 128.24 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-propylthietane is sourced from PubChem (CID 21039879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).