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

C9H16OS — CID 176604235

IUPAC4-[[(E)-prop-1-enoxy]methyl]thiane
SMILESC/C=C/OCC1CCSCC1
InChIInChI=1S/C9H16OS/c1-2-5-10-8-9-3-6-11-7-4-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+
InChIKeyMQVBFOBRDCPDFK-GORDUTHDSA-N
MW172.29 g/mol
LogP2.68
Rot. Bonds3

About 4-[[(E)-prop-1-enoxy]methyl]thiane

4-[[(E)-prop-1-enoxy]methyl]thiane (PubChem CID 176604235) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 4-[[(E)-prop-1-enoxy]methyl]thiane.

Molecular Properties

Compound Name4-[[(E)-prop-1-enoxy]methyl]thiane
PubChem CID176604235
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name4-[[(E)-prop-1-enoxy]methyl]thiane
SMILESC/C=C/OCC1CCSCC1
InChIInChI=1S/C9H16OS/c1-2-5-10-8-9-3-6-11-7-4-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+
InChIKeyMQVBFOBRDCPDFK-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-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane
CID 176602937
4-(2-Methylprop-1-enoxymethyl)thiane
CID 176602946
4-Ethyl-4-(2-methylprop-1-enoxymethyl)thiane
CID 176603000
3-[[(E)-prop-1-enoxy]methyl]thiane
CID 176603022
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603065
4-(Ethenoxymethyl)thiane
CID 176603153
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane
CID 176603227
4-(2-Methylprop-1-enoxymethyl)thiane 1-oxide
CID 176603252
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 4-[[(E)-prop-1-enoxy]methyl]thiane?
The IUPAC name of 4-[[(E)-prop-1-enoxy]methyl]thiane (CID 176604235) is 4-[[(E)-prop-1-enoxy]methyl]thiane.
What is the SMILES notation for 4-[[(E)-prop-1-enoxy]methyl]thiane?
The canonical SMILES for 4-[[(E)-prop-1-enoxy]methyl]thiane is C/C=C/OCC1CCSCC1.
What is the InChIKey of 4-[[(E)-prop-1-enoxy]methyl]thiane?
The InChIKey is MQVBFOBRDCPDFK-GORDUTHDSA-N. The full InChI is InChI=1S/C9H16OS/c1-2-5-10-8-9-3-6-11-7-4-9/h2,5,9H,3-4,6-8H2,1H3/b5-2+.
What are the key properties of 4-[[(E)-prop-1-enoxy]methyl]thiane?
4-[[(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 4-[[(E)-prop-1-enoxy]methyl]thiane is sourced from PubChem (CID 176604235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).