ethene;oxiran-2-ylmethanethiol

C5H10OS — CID 88627752

IUPACethene;oxiran-2-ylmethanethiol
SMILESC=C.SCC1CO1
InChIInChI=1S/C3H6OS.C2H4/c5-2-3-1-4-3;1-2/h3,5H,1-2H2;1-2H2
InChIKeyYHVBYRXTRIKQFF-UHFFFAOYSA-N
MW118.20 g/mol
LogP1.12
Rot. Bonds1

About ethene;oxiran-2-ylmethanethiol

ethene;oxiran-2-ylmethanethiol (PubChem CID 88627752) has the molecular formula C5H10OS and a molecular weight of 118.20 g/mol. Its IUPAC name is ethene;oxiran-2-ylmethanethiol.

Molecular Properties

Compound Nameethene;oxiran-2-ylmethanethiol
PubChem CID88627752
Molecular FormulaC5H10OS
Molecular Weight118.20 g/mol
Exact Mass118.05
IUPAC Nameethene;oxiran-2-ylmethanethiol
SMILESC=C.SCC1CO1
InChIInChI=1S/C3H6OS.C2H4/c5-2-3-1-4-3;1-2/h3,5H,1-2H2;1-2H2
InChIKeyYHVBYRXTRIKQFF-UHFFFAOYSA-N
XLogP1.12
TPSA12.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.20
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;oxiran-2-ylmethanethiol?
The IUPAC name of ethene;oxiran-2-ylmethanethiol (CID 88627752) is ethene;oxiran-2-ylmethanethiol.
What is the SMILES notation for ethene;oxiran-2-ylmethanethiol?
The canonical SMILES for ethene;oxiran-2-ylmethanethiol is C=C.SCC1CO1.
What is the InChIKey of ethene;oxiran-2-ylmethanethiol?
The InChIKey is YHVBYRXTRIKQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6OS.C2H4/c5-2-3-1-4-3;1-2/h3,5H,1-2H2;1-2H2.
What are the key properties of ethene;oxiran-2-ylmethanethiol?
ethene;oxiran-2-ylmethanethiol has a molecular weight of 118.20 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;oxiran-2-ylmethanethiol is sourced from PubChem (CID 88627752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).