3-(3-methylbut-2-enylsulfanyl)oxolane

C9H16OS — CID 126994807

IUPAC3-(3-methylbut-2-enylsulfanyl)oxolane
SMILESCC(C)=CCSC1CCOC1
InChIInChI=1S/C9H16OS/c1-8(2)4-6-11-9-3-5-10-7-9/h4,9H,3,5-7H2,1-2H3
InChIKeyYNLTUPJBDDZOTK-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.47
Rot. Bonds3

About 3-(3-methylbut-2-enylsulfanyl)oxolane

3-(3-methylbut-2-enylsulfanyl)oxolane (PubChem CID 126994807) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-(3-methylbut-2-enylsulfanyl)oxolane.

Molecular Properties

Compound Name3-(3-methylbut-2-enylsulfanyl)oxolane
PubChem CID126994807
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-(3-methylbut-2-enylsulfanyl)oxolane
SMILESCC(C)=CCSC1CCOC1
InChIInChI=1S/C9H16OS/c1-8(2)4-6-11-9-3-5-10-7-9/h4,9H,3,5-7H2,1-2H3
InChIKeyYNLTUPJBDDZOTK-UHFFFAOYSA-N
XLogP2.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-methylbut-2-enylsulfanyl)oxolane 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 3-(3-methylbut-2-enylsulfanyl)oxolane?
The IUPAC name of 3-(3-methylbut-2-enylsulfanyl)oxolane (CID 126994807) is 3-(3-methylbut-2-enylsulfanyl)oxolane.
What is the SMILES notation for 3-(3-methylbut-2-enylsulfanyl)oxolane?
The canonical SMILES for 3-(3-methylbut-2-enylsulfanyl)oxolane is CC(C)=CCSC1CCOC1.
What is the InChIKey of 3-(3-methylbut-2-enylsulfanyl)oxolane?
The InChIKey is YNLTUPJBDDZOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-8(2)4-6-11-9-3-5-10-7-9/h4,9H,3,5-7H2,1-2H3.
What are the key properties of 3-(3-methylbut-2-enylsulfanyl)oxolane?
3-(3-methylbut-2-enylsulfanyl)oxolane has a molecular weight of 172.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enylsulfanyl)oxolane is sourced from PubChem (CID 126994807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).