2-prop-2-enoxyethanethiol

C5H10OS — CID 57003765

IUPAC2-prop-2-enoxyethanethiol
SMILESC=CCOCCS
InChIInChI=1S/C5H10OS/c1-2-3-6-4-5-7/h2,7H,1,3-5H2
InChIKeyQEHKZJWSMIRHHY-UHFFFAOYSA-N
MW118.20 g/mol
LogP1.12
Rot. Bonds4

About 2-prop-2-enoxyethanethiol

2-prop-2-enoxyethanethiol (PubChem CID 57003765) has the molecular formula C5H10OS and a molecular weight of 118.20 g/mol. Its IUPAC name is 2-prop-2-enoxyethanethiol.

Molecular Properties

Compound Name2-prop-2-enoxyethanethiol
PubChem CID57003765
Molecular FormulaC5H10OS
Molecular Weight118.20 g/mol
Exact Mass118.05
IUPAC Name2-prop-2-enoxyethanethiol
SMILESC=CCOCCS
InChIInChI=1S/C5H10OS/c1-2-3-6-4-5-7/h2,7H,1,3-5H2
InChIKeyQEHKZJWSMIRHHY-UHFFFAOYSA-N
XLogP1.12
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoxyethanethiol?
The IUPAC name of 2-prop-2-enoxyethanethiol (CID 57003765) is 2-prop-2-enoxyethanethiol.
What is the SMILES notation for 2-prop-2-enoxyethanethiol?
The canonical SMILES for 2-prop-2-enoxyethanethiol is C=CCOCCS.
What is the InChIKey of 2-prop-2-enoxyethanethiol?
The InChIKey is QEHKZJWSMIRHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS/c1-2-3-6-4-5-7/h2,7H,1,3-5H2.
What are the key properties of 2-prop-2-enoxyethanethiol?
2-prop-2-enoxyethanethiol has a molecular weight of 118.20 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoxyethanethiol is sourced from PubChem (CID 57003765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).