2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol

C8H15NS — CID 6447462

IUPAC2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol
SMILESC=CC/C=C/CNCCS
InChIInChI=1S/C8H15NS/c1-2-3-4-5-6-9-7-8-10/h2,4-5,9-10H,1,3,6-8H2/b5-4+
InChIKeyUNMKOAIBHDDZSN-SNAWJCMRSA-N
MW157.28 g/mol
LogP1.64
Rot. Bonds6

About 2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol

2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol (PubChem CID 6447462) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol
PubChem CID6447462
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol
SMILESC=CC/C=C/CNCCS
InChIInChI=1S/C8H15NS/c1-2-3-4-5-6-9-7-8-10/h2,4-5,9-10H,1,3,6-8H2/b5-4+
InChIKeyUNMKOAIBHDDZSN-SNAWJCMRSA-N
XLogP1.64
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol?
The IUPAC name of 2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol (CID 6447462) is 2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol.
What is the SMILES notation for 2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol?
The canonical SMILES for 2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol is C=CC/C=C/CNCCS.
What is the InChIKey of 2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol?
The InChIKey is UNMKOAIBHDDZSN-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H15NS/c1-2-3-4-5-6-9-7-8-10/h2,4-5,9-10H,1,3,6-8H2/b5-4+.
What are the key properties of 2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol?
2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol has a molecular weight of 157.28 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-hexa-2,5-dienyl]amino]ethanethiol is sourced from PubChem (CID 6447462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).