3-(1-ethenoxyethyl)thiane

C9H16OS — CID 176605136

IUPAC3-(1-ethenoxyethyl)thiane
SMILESC=COC(C)C1CCCSC1
InChIInChI=1S/C9H16OS/c1-3-10-8(2)9-5-4-6-11-7-9/h3,8-9H,1,4-7H2,2H3
InChIKeyVJXPHMJODNIRKH-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.68
Rot. Bonds3

About 3-(1-ethenoxyethyl)thiane

3-(1-ethenoxyethyl)thiane (PubChem CID 176605136) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-(1-ethenoxyethyl)thiane.

Molecular Properties

Compound Name3-(1-ethenoxyethyl)thiane
PubChem CID176605136
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-(1-ethenoxyethyl)thiane
SMILESC=COC(C)C1CCCSC1
InChIInChI=1S/C9H16OS/c1-3-10-8(2)9-5-4-6-11-7-9/h3,8-9H,1,4-7H2,2H3
InChIKeyVJXPHMJODNIRKH-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-(1-ethenoxyethyl)thiane 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

4-(1-Methoxybutyl)thiane
CID 135295100
Dimethyl-[2-(2-methyloxan-4-yl)ethyl]-propan-2-yl-lambda4-sulfane
CID 138626301
2-(Ethenylsulfanylmethyl)-4,4-dimethyloxane
CID 139381137
Triethyl-[2-(2-methyloxan-4-yl)ethyl]-lambda4-sulfane
CID 139562218
3-(Ethenoxymethyl)thiane
CID 176602945
2-(Ethenoxymethyl)-2-ethylthiane
CID 176603135
2-(3-Ethenoxypropyl)-2-ethyl-1,4-dithiane
CID 176603224
3-(1-Ethenoxyethyl)thiane 1-oxide
CID 176603311
4-(1-Ethenoxyethyl)thiane 1-oxide
CID 176603313
3-(Ethenoxymethyl)-3-ethylthiane
CID 176603344
4-[1-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603541
3-[1-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603744

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethenoxyethyl)thiane?
The IUPAC name of 3-(1-ethenoxyethyl)thiane (CID 176605136) is 3-(1-ethenoxyethyl)thiane.
What is the SMILES notation for 3-(1-ethenoxyethyl)thiane?
The canonical SMILES for 3-(1-ethenoxyethyl)thiane is C=COC(C)C1CCCSC1.
What is the InChIKey of 3-(1-ethenoxyethyl)thiane?
The InChIKey is VJXPHMJODNIRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-10-8(2)9-5-4-6-11-7-9/h3,8-9H,1,4-7H2,2H3.
What are the key properties of 3-(1-ethenoxyethyl)thiane?
3-(1-ethenoxyethyl)thiane 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-(1-ethenoxyethyl)thiane is sourced from PubChem (CID 176605136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).