2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol

C9H15NS — CID 138709632

IUPAC2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol
SMILESC=C/C(=C\C=C/C)NCCS
InChIInChI=1S/C9H15NS/c1-3-5-6-9(4-2)10-7-8-11/h3-6,10-11H,2,7-8H2,1H3/b5-3-,9-6+
InChIKeyJKQXIFYVUNATCQ-PAEKIZANSA-N
MW169.29 g/mol
LogP2.15
Rot. Bonds5

About 2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol

2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol (PubChem CID 138709632) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol
PubChem CID138709632
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol
SMILESC=C/C(=C\C=C/C)NCCS
InChIInChI=1S/C9H15NS/c1-3-5-6-9(4-2)10-7-8-11/h3-6,10-11H,2,7-8H2,1H3/b5-3-,9-6+
InChIKeyJKQXIFYVUNATCQ-PAEKIZANSA-N
XLogP2.15
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol?
The IUPAC name of 2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol (CID 138709632) is 2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol.
What is the SMILES notation for 2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol?
The canonical SMILES for 2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol is C=C/C(=C\C=C/C)NCCS.
What is the InChIKey of 2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol?
The InChIKey is JKQXIFYVUNATCQ-PAEKIZANSA-N. The full InChI is InChI=1S/C9H15NS/c1-3-5-6-9(4-2)10-7-8-11/h3-6,10-11H,2,7-8H2,1H3/b5-3-,9-6+.
What are the key properties of 2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol?
2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol has a molecular weight of 169.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]amino]ethanethiol is sourced from PubChem (CID 138709632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).