4-(2-ethenoxyethyl)thiane

C9H16OS — CID 176605067

IUPAC4-(2-ethenoxyethyl)thiane
SMILESC=COCCC1CCSCC1
InChIInChI=1S/C9H16OS/c1-2-10-6-3-9-4-7-11-8-5-9/h2,9H,1,3-8H2
InChIKeyRYSWUQQOMONGLM-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.68
Rot. Bonds4

About 4-(2-ethenoxyethyl)thiane

4-(2-ethenoxyethyl)thiane (PubChem CID 176605067) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 4-(2-ethenoxyethyl)thiane.

Molecular Properties

Compound Name4-(2-ethenoxyethyl)thiane
PubChem CID176605067
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name4-(2-ethenoxyethyl)thiane
SMILESC=COCCC1CCSCC1
InChIInChI=1S/C9H16OS/c1-2-10-6-3-9-4-7-11-8-5-9/h2,9H,1,3-8H2
InChIKeyRYSWUQQOMONGLM-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-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

2-(2-Methylbutyl)-1,3-oxathiane
CID 19349489
2-Ethylsulfanyl-4-methyloxane
CID 123504399
2-Tert-butylsulfanyl-4-methyloxane
CID 137537359
4-(Ethenoxymethyl)thiane 1-oxide
CID 176602942
3-(Ethenoxymethyl)thiane
CID 176602945
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603065
2-(Ethenoxymethyl)-2-ethylthiane
CID 176603135
4-(Ethenoxymethyl)thiane
CID 176603153
2-(3-Ethenoxypropyl)-2-ethyl-1,4-dithiane
CID 176603224
2-(3-Ethenoxypropyl)-1,4-dithiane
CID 176603259
3-(Ethenoxymethyl)-3-ethylthiane
CID 176603344
4-(Ethenoxymethyl)-4-ethylthiane
CID 176603389

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethenoxyethyl)thiane?
The IUPAC name of 4-(2-ethenoxyethyl)thiane (CID 176605067) is 4-(2-ethenoxyethyl)thiane.
What is the SMILES notation for 4-(2-ethenoxyethyl)thiane?
The canonical SMILES for 4-(2-ethenoxyethyl)thiane is C=COCCC1CCSCC1.
What is the InChIKey of 4-(2-ethenoxyethyl)thiane?
The InChIKey is RYSWUQQOMONGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-2-10-6-3-9-4-7-11-8-5-9/h2,9H,1,3-8H2.
What are the key properties of 4-(2-ethenoxyethyl)thiane?
4-(2-ethenoxyethyl)thiane has a molecular weight of 172.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethenoxyethyl)thiane is sourced from PubChem (CID 176605067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).