3-(ethenoxymethyl)-3-methylthiane

C9H16OS — CID 176604505

IUPAC3-(ethenoxymethyl)-3-methylthiane
SMILESC=COCC1(C)CCCSC1
InChIInChI=1S/C9H16OS/c1-3-10-7-9(2)5-4-6-11-8-9/h3H,1,4-8H2,2H3
InChIKeyLJIGKRMJBFSBKI-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.68
Rot. Bonds3

About 3-(ethenoxymethyl)-3-methylthiane

3-(ethenoxymethyl)-3-methylthiane (PubChem CID 176604505) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-(ethenoxymethyl)-3-methylthiane.

Molecular Properties

Compound Name3-(ethenoxymethyl)-3-methylthiane
PubChem CID176604505
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-(ethenoxymethyl)-3-methylthiane
SMILESC=COCC1(C)CCCSC1
InChIInChI=1S/C9H16OS/c1-3-10-7-9(2)5-4-6-11-8-9/h3H,1,4-8H2,2H3
InChIKeyLJIGKRMJBFSBKI-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-(ethenoxymethyl)-3-methylthiane 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-(ethenoxymethyl)-3-methylthiane?
The IUPAC name of 3-(ethenoxymethyl)-3-methylthiane (CID 176604505) is 3-(ethenoxymethyl)-3-methylthiane.
What is the SMILES notation for 3-(ethenoxymethyl)-3-methylthiane?
The canonical SMILES for 3-(ethenoxymethyl)-3-methylthiane is C=COCC1(C)CCCSC1.
What is the InChIKey of 3-(ethenoxymethyl)-3-methylthiane?
The InChIKey is LJIGKRMJBFSBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-10-7-9(2)5-4-6-11-8-9/h3H,1,4-8H2,2H3.
What are the key properties of 3-(ethenoxymethyl)-3-methylthiane?
3-(ethenoxymethyl)-3-methylthiane has a molecular weight of 172.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethenoxymethyl)-3-methylthiane is sourced from PubChem (CID 176604505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).