1-(prop-2-enylamino)ethanethiol

C5H11NS — CID 57101483

IUPAC1-(prop-2-enylamino)ethanethiol
SMILESC=CCNC(C)S
InChIInChI=1S/C5H11NS/c1-3-4-6-5(2)7/h3,5-7H,1,4H2,2H3
InChIKeyVPFVWPJZIYKLEF-UHFFFAOYSA-N
MW117.22 g/mol
LogP1.04
Rot. Bonds3

About 1-(prop-2-enylamino)ethanethiol

1-(prop-2-enylamino)ethanethiol (PubChem CID 57101483) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is 1-(prop-2-enylamino)ethanethiol.

Molecular Properties

Compound Name1-(prop-2-enylamino)ethanethiol
PubChem CID57101483
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name1-(prop-2-enylamino)ethanethiol
SMILESC=CCNC(C)S
InChIInChI=1S/C5H11NS/c1-3-4-6-5(2)7/h3,5-7H,1,4H2,2H3
InChIKeyVPFVWPJZIYKLEF-UHFFFAOYSA-N
XLogP1.04
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.22
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-(prop-2-enylamino)ethanethiol?
The IUPAC name of 1-(prop-2-enylamino)ethanethiol (CID 57101483) is 1-(prop-2-enylamino)ethanethiol.
What is the SMILES notation for 1-(prop-2-enylamino)ethanethiol?
The canonical SMILES for 1-(prop-2-enylamino)ethanethiol is C=CCNC(C)S.
What is the InChIKey of 1-(prop-2-enylamino)ethanethiol?
The InChIKey is VPFVWPJZIYKLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS/c1-3-4-6-5(2)7/h3,5-7H,1,4H2,2H3.
What are the key properties of 1-(prop-2-enylamino)ethanethiol?
1-(prop-2-enylamino)ethanethiol has a molecular weight of 117.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enylamino)ethanethiol is sourced from PubChem (CID 57101483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).