oxiran-2-ylmethyl prop-2-enoate;sulfane

C6H10O3S — CID 174424436

IUPACoxiran-2-ylmethyl prop-2-enoate;sulfane
SMILESC=CC(=O)OCC1CO1.S
InChIInChI=1S/C6H8O3.H2S/c1-2-6(7)9-4-5-3-8-5;/h2,5H,1,3-4H2;1H2
InChIKeyNMHABBFJTNLODU-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.23
Rot. Bonds3

About oxiran-2-ylmethyl prop-2-enoate;sulfane

oxiran-2-ylmethyl prop-2-enoate;sulfane (PubChem CID 174424436) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is oxiran-2-ylmethyl prop-2-enoate;sulfane.

Molecular Properties

Compound Nameoxiran-2-ylmethyl prop-2-enoate;sulfane
PubChem CID174424436
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Nameoxiran-2-ylmethyl prop-2-enoate;sulfane
SMILESC=CC(=O)OCC1CO1.S
InChIInChI=1S/C6H8O3.H2S/c1-2-6(7)9-4-5-3-8-5;/h2,5H,1,3-4H2;1H2
InChIKeyNMHABBFJTNLODU-UHFFFAOYSA-N
XLogP0.23
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl prop-2-enoate;sulfane?
The IUPAC name of oxiran-2-ylmethyl prop-2-enoate;sulfane (CID 174424436) is oxiran-2-ylmethyl prop-2-enoate;sulfane.
What is the SMILES notation for oxiran-2-ylmethyl prop-2-enoate;sulfane?
The canonical SMILES for oxiran-2-ylmethyl prop-2-enoate;sulfane is C=CC(=O)OCC1CO1.S.
What is the InChIKey of oxiran-2-ylmethyl prop-2-enoate;sulfane?
The InChIKey is NMHABBFJTNLODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3.H2S/c1-2-6(7)9-4-5-3-8-5;/h2,5H,1,3-4H2;1H2.
What are the key properties of oxiran-2-ylmethyl prop-2-enoate;sulfane?
oxiran-2-ylmethyl prop-2-enoate;sulfane has a molecular weight of 162.21 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl prop-2-enoate;sulfane is sourced from PubChem (CID 174424436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).