2-(propa-1,2-dienylamino)ethanethiol

C5H9NS — CID 118478895

IUPAC2-(propa-1,2-dienylamino)ethanethiol
SMILESC=C=CNCCS
InChIInChI=1S/C5H9NS/c1-2-3-6-4-5-7/h3,6-7H,1,4-5H2
InChIKeySZWUHQRYVSCVQF-UHFFFAOYSA-N
MW115.20 g/mol
LogP0.80
Rot. Bonds3

About 2-(propa-1,2-dienylamino)ethanethiol

2-(propa-1,2-dienylamino)ethanethiol (PubChem CID 118478895) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 2-(propa-1,2-dienylamino)ethanethiol.

Molecular Properties

Compound Name2-(propa-1,2-dienylamino)ethanethiol
PubChem CID118478895
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name2-(propa-1,2-dienylamino)ethanethiol
SMILESC=C=CNCCS
InChIInChI=1S/C5H9NS/c1-2-3-6-4-5-7/h3,6-7H,1,4-5H2
InChIKeySZWUHQRYVSCVQF-UHFFFAOYSA-N
XLogP0.80
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(propa-1,2-dienylamino)ethanethiol?
The IUPAC name of 2-(propa-1,2-dienylamino)ethanethiol (CID 118478895) is 2-(propa-1,2-dienylamino)ethanethiol.
What is the SMILES notation for 2-(propa-1,2-dienylamino)ethanethiol?
The canonical SMILES for 2-(propa-1,2-dienylamino)ethanethiol is C=C=CNCCS.
What is the InChIKey of 2-(propa-1,2-dienylamino)ethanethiol?
The InChIKey is SZWUHQRYVSCVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-2-3-6-4-5-7/h3,6-7H,1,4-5H2.
What are the key properties of 2-(propa-1,2-dienylamino)ethanethiol?
2-(propa-1,2-dienylamino)ethanethiol has a molecular weight of 115.20 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propa-1,2-dienylamino)ethanethiol is sourced from PubChem (CID 118478895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).