1-[bis(prop-2-enyl)amino]ethanethiol

C8H15NS — CID 23203075

IUPAC1-[bis(prop-2-enyl)amino]ethanethiol
SMILESC=CCN(CC=C)C(C)S
InChIInChI=1S/C8H15NS/c1-4-6-9(7-5-2)8(3)10/h4-5,8,10H,1-2,6-7H2,3H3
InChIKeyNTCPOAHJYUPJCQ-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.94
Rot. Bonds5

About 1-[bis(prop-2-enyl)amino]ethanethiol

1-[bis(prop-2-enyl)amino]ethanethiol (PubChem CID 23203075) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 1-[bis(prop-2-enyl)amino]ethanethiol.

Molecular Properties

Compound Name1-[bis(prop-2-enyl)amino]ethanethiol
PubChem CID23203075
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name1-[bis(prop-2-enyl)amino]ethanethiol
SMILESC=CCN(CC=C)C(C)S
InChIInChI=1S/C8H15NS/c1-4-6-9(7-5-2)8(3)10/h4-5,8,10H,1-2,6-7H2,3H3
InChIKeyNTCPOAHJYUPJCQ-UHFFFAOYSA-N
XLogP1.94
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
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-[bis(prop-2-enyl)amino]ethanethiol?
The IUPAC name of 1-[bis(prop-2-enyl)amino]ethanethiol (CID 23203075) is 1-[bis(prop-2-enyl)amino]ethanethiol.
What is the SMILES notation for 1-[bis(prop-2-enyl)amino]ethanethiol?
The canonical SMILES for 1-[bis(prop-2-enyl)amino]ethanethiol is C=CCN(CC=C)C(C)S.
What is the InChIKey of 1-[bis(prop-2-enyl)amino]ethanethiol?
The InChIKey is NTCPOAHJYUPJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-4-6-9(7-5-2)8(3)10/h4-5,8,10H,1-2,6-7H2,3H3.
What are the key properties of 1-[bis(prop-2-enyl)amino]ethanethiol?
1-[bis(prop-2-enyl)amino]ethanethiol has a molecular weight of 157.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(prop-2-enyl)amino]ethanethiol is sourced from PubChem (CID 23203075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).