3-[[(E)-prop-1-enoxy]methyl]thiane

C9H16OS — CID 176603022

IUPAC3-[[(E)-prop-1-enoxy]methyl]thiane
SMILESC/C=C/OCC1CCCSC1
InChIInChI=1S/C9H16OS/c1-2-5-10-7-9-4-3-6-11-8-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+
InChIKeyGNJXGFOQWWXJFB-GORDUTHDSA-N
MW172.29 g/mol
LogP2.68
Rot. Bonds3

About 3-[[(E)-prop-1-enoxy]methyl]thiane

3-[[(E)-prop-1-enoxy]methyl]thiane (PubChem CID 176603022) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-[[(E)-prop-1-enoxy]methyl]thiane.

Molecular Properties

Compound Name3-[[(E)-prop-1-enoxy]methyl]thiane
PubChem CID176603022
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-[[(E)-prop-1-enoxy]methyl]thiane
SMILESC/C=C/OCC1CCCSC1
InChIInChI=1S/C9H16OS/c1-2-5-10-7-9-4-3-6-11-8-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+
InChIKeyGNJXGFOQWWXJFB-GORDUTHDSA-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'}

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Related Compounds

2-(4-Methylhex-5-enylsulfanyl)oxane
CID 68830513
3-(Ethenoxymethyl)thiane
CID 176602945
4-(2-Methylprop-1-enoxymethyl)thiane
CID 176602946
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603065
2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603141
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiolane
CID 176603272
3-Methyl-3-(2-methylprop-1-enoxymethyl)thiane
CID 176603304
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603503
4-[1-[(E)-prop-1-enoxy]ethyl]thiane
CID 176603541
2-methyl-2-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603601
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane
CID 176603632

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-prop-1-enoxy]methyl]thiane?
The IUPAC name of 3-[[(E)-prop-1-enoxy]methyl]thiane (CID 176603022) is 3-[[(E)-prop-1-enoxy]methyl]thiane.
What is the SMILES notation for 3-[[(E)-prop-1-enoxy]methyl]thiane?
The canonical SMILES for 3-[[(E)-prop-1-enoxy]methyl]thiane is C/C=C/OCC1CCCSC1.
What is the InChIKey of 3-[[(E)-prop-1-enoxy]methyl]thiane?
The InChIKey is GNJXGFOQWWXJFB-GORDUTHDSA-N. The full InChI is InChI=1S/C9H16OS/c1-2-5-10-7-9-4-3-6-11-8-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+.
What are the key properties of 3-[[(E)-prop-1-enoxy]methyl]thiane?
3-[[(E)-prop-1-enoxy]methyl]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-[[(E)-prop-1-enoxy]methyl]thiane is sourced from PubChem (CID 176603022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).