[[(2E)-penta-2,4-dien-2-yl]amino]methanethiol

C6H11NS — CID 131970974

IUPAC[[(2E)-penta-2,4-dien-2-yl]amino]methanethiol
SMILESC=C/C=C(\C)NCS
InChIInChI=1S/C6H11NS/c1-3-4-6(2)7-5-8/h3-4,7-8H,1,5H2,2H3/b6-4+
InChIKeyZXBQODXQGOFATO-GQCTYLIASA-N
MW129.23 g/mol
LogP1.55
Rot. Bonds3

About [[(2E)-penta-2,4-dien-2-yl]amino]methanethiol

[[(2E)-penta-2,4-dien-2-yl]amino]methanethiol (PubChem CID 131970974) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is [[(2E)-penta-2,4-dien-2-yl]amino]methanethiol.

Molecular Properties

Compound Name[[(2E)-penta-2,4-dien-2-yl]amino]methanethiol
PubChem CID131970974
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name[[(2E)-penta-2,4-dien-2-yl]amino]methanethiol
SMILESC=C/C=C(\C)NCS
InChIInChI=1S/C6H11NS/c1-3-4-6(2)7-5-8/h3-4,7-8H,1,5H2,2H3/b6-4+
InChIKeyZXBQODXQGOFATO-GQCTYLIASA-N
XLogP1.55
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.55
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2E)-penta-2,4-dien-2-yl]amino]methanethiol?
The IUPAC name of [[(2E)-penta-2,4-dien-2-yl]amino]methanethiol (CID 131970974) is [[(2E)-penta-2,4-dien-2-yl]amino]methanethiol.
What is the SMILES notation for [[(2E)-penta-2,4-dien-2-yl]amino]methanethiol?
The canonical SMILES for [[(2E)-penta-2,4-dien-2-yl]amino]methanethiol is C=C/C=C(\C)NCS.
What is the InChIKey of [[(2E)-penta-2,4-dien-2-yl]amino]methanethiol?
The InChIKey is ZXBQODXQGOFATO-GQCTYLIASA-N. The full InChI is InChI=1S/C6H11NS/c1-3-4-6(2)7-5-8/h3-4,7-8H,1,5H2,2H3/b6-4+.
What are the key properties of [[(2E)-penta-2,4-dien-2-yl]amino]methanethiol?
[[(2E)-penta-2,4-dien-2-yl]amino]methanethiol has a molecular weight of 129.23 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2E)-penta-2,4-dien-2-yl]amino]methanethiol is sourced from PubChem (CID 131970974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).