3-but-3-en-2-ylsulfanyl-2-methyloxolane

C9H16OS — CID 130684420

IUPAC3-but-3-en-2-ylsulfanyl-2-methyloxolane
SMILESC=CC(C)SC1CCOC1C
InChIInChI=1S/C9H16OS/c1-4-7(2)11-9-5-6-10-8(9)3/h4,7-9H,1,5-6H2,2-3H3
InChIKeyVAWFWHNUOMVMIB-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.47
Rot. Bonds3

About 3-but-3-en-2-ylsulfanyl-2-methyloxolane

3-but-3-en-2-ylsulfanyl-2-methyloxolane (PubChem CID 130684420) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-but-3-en-2-ylsulfanyl-2-methyloxolane.

Molecular Properties

Compound Name3-but-3-en-2-ylsulfanyl-2-methyloxolane
PubChem CID130684420
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-but-3-en-2-ylsulfanyl-2-methyloxolane
SMILESC=CC(C)SC1CCOC1C
InChIInChI=1S/C9H16OS/c1-4-7(2)11-9-5-6-10-8(9)3/h4,7-9H,1,5-6H2,2-3H3
InChIKeyVAWFWHNUOMVMIB-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-but-3-en-2-ylsulfanyl-2-methyloxolane with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-Butenyl)-2-methyl-1,3-oxathiolane
CID 15938034
But-3-enyl-methyl-[4-(oxolan-2-yl)butyl]sulfanium
CID 23326603
4-(2-Ethoxyethoxy)-2-prop-2-enylthiolane
CID 57193693
2-(2-Ethoxyethyl)-2,3-dihydrothiophene
CID 67866147
5-Methyl-2,2-bis(prop-2-enyl)-1,3-oxathiolane
CID 68128655
5-Methyl-2-prop-2-enyl-1,3-oxathiolane
CID 68129600
2-(2-Propoxyethyl)-2,3-dihydrothiophene
CID 70647710
2-Prop-2-enyl-3-(2-prop-2-enylthiolan-3-yl)oxythiolane
CID 90401607
2-(Cyclopentyloxymethyl)-2,3-dihydrothiophene
CID 91295387
2-(Pentoxymethyl)-2,3-dihydrothiophene
CID 91517635
2-Ethyloxetane;2-propyl-2,3-dihydrothiophene
CID 142087295
But-3-enyl-(oxolan-2-yl)-propylsulfanium
CID 150118292

Frequently Asked Questions

What is the IUPAC name of 3-but-3-en-2-ylsulfanyl-2-methyloxolane?
The IUPAC name of 3-but-3-en-2-ylsulfanyl-2-methyloxolane (CID 130684420) is 3-but-3-en-2-ylsulfanyl-2-methyloxolane.
What is the SMILES notation for 3-but-3-en-2-ylsulfanyl-2-methyloxolane?
The canonical SMILES for 3-but-3-en-2-ylsulfanyl-2-methyloxolane is C=CC(C)SC1CCOC1C.
What is the InChIKey of 3-but-3-en-2-ylsulfanyl-2-methyloxolane?
The InChIKey is VAWFWHNUOMVMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-7(2)11-9-5-6-10-8(9)3/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of 3-but-3-en-2-ylsulfanyl-2-methyloxolane?
3-but-3-en-2-ylsulfanyl-2-methyloxolane 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-but-3-en-2-ylsulfanyl-2-methyloxolane is sourced from PubChem (CID 130684420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).