4-propylidenethiane

C8H14S — CID 91748963

IUPAC4-propylidenethiane
SMILESCCC=C1CCSCC1
InChIInChI=1S/C8H14S/c1-2-3-8-4-6-9-7-5-8/h3H,2,4-7H2,1H3
InChIKeyHPNXVYNVRLPFBY-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.85
Rot. Bonds1

About 4-propylidenethiane

4-propylidenethiane (PubChem CID 91748963) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 4-propylidenethiane.

Molecular Properties

Compound Name4-propylidenethiane
PubChem CID91748963
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name4-propylidenethiane
SMILESCCC=C1CCSCC1
InChIInChI=1S/C8H14S/c1-2-3-8-4-6-9-7-5-8/h3H,2,4-7H2,1H3
InChIKeyHPNXVYNVRLPFBY-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.85
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-propylidenethiane?
The IUPAC name of 4-propylidenethiane (CID 91748963) is 4-propylidenethiane.
What is the SMILES notation for 4-propylidenethiane?
The canonical SMILES for 4-propylidenethiane is CCC=C1CCSCC1.
What is the InChIKey of 4-propylidenethiane?
The InChIKey is HPNXVYNVRLPFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-2-3-8-4-6-9-7-5-8/h3H,2,4-7H2,1H3.
What are the key properties of 4-propylidenethiane?
4-propylidenethiane has a molecular weight of 142.27 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylidenethiane is sourced from PubChem (CID 91748963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).