2-butylsulfanyl-5-methylideneoxolane

C9H16OS — CID 89381102

IUPAC2-butylsulfanyl-5-methylideneoxolane
SMILESC=C1CCC(SCCCC)O1
InChIInChI=1S/C9H16OS/c1-3-4-7-11-9-6-5-8(2)10-9/h9H,2-7H2,1H3
InChIKeyQAVIDTFPUXBGHA-UHFFFAOYSA-N
MW172.29 g/mol
LogP3.17
Rot. Bonds4

About 2-butylsulfanyl-5-methylideneoxolane

2-butylsulfanyl-5-methylideneoxolane (PubChem CID 89381102) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-butylsulfanyl-5-methylideneoxolane.

Molecular Properties

Compound Name2-butylsulfanyl-5-methylideneoxolane
PubChem CID89381102
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-butylsulfanyl-5-methylideneoxolane
SMILESC=C1CCC(SCCCC)O1
InChIInChI=1S/C9H16OS/c1-3-4-7-11-9-6-5-8(2)10-9/h9H,2-7H2,1H3
InChIKeyQAVIDTFPUXBGHA-UHFFFAOYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butylsulfanyl-5-methylideneoxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-methylideneoxolane?
The IUPAC name of 2-butylsulfanyl-5-methylideneoxolane (CID 89381102) is 2-butylsulfanyl-5-methylideneoxolane.
What is the SMILES notation for 2-butylsulfanyl-5-methylideneoxolane?
The canonical SMILES for 2-butylsulfanyl-5-methylideneoxolane is C=C1CCC(SCCCC)O1.
What is the InChIKey of 2-butylsulfanyl-5-methylideneoxolane?
The InChIKey is QAVIDTFPUXBGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-4-7-11-9-6-5-8(2)10-9/h9H,2-7H2,1H3.
What are the key properties of 2-butylsulfanyl-5-methylideneoxolane?
2-butylsulfanyl-5-methylideneoxolane has a molecular weight of 172.29 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-methylideneoxolane is sourced from PubChem (CID 89381102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).