2-(hexa-2,5-dienylamino)ethanethiol

C8H15NS — CID 3058768

IUPAC2-(hexa-2,5-dienylamino)ethanethiol
SMILESC=CCC=CCNCCS
InChIInChI=1S/C8H15NS/c1-2-3-4-5-6-9-7-8-10/h2,4-5,9-10H,1,3,6-8H2
InChIKeyUNMKOAIBHDDZSN-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.64
Rot. Bonds6

About 2-(hexa-2,5-dienylamino)ethanethiol

2-(hexa-2,5-dienylamino)ethanethiol (PubChem CID 3058768) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 2-(hexa-2,5-dienylamino)ethanethiol.

Molecular Properties

Compound Name2-(hexa-2,5-dienylamino)ethanethiol
PubChem CID3058768
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name2-(hexa-2,5-dienylamino)ethanethiol
SMILESC=CCC=CCNCCS
InChIInChI=1S/C8H15NS/c1-2-3-4-5-6-9-7-8-10/h2,4-5,9-10H,1,3,6-8H2
InChIKeyUNMKOAIBHDDZSN-UHFFFAOYSA-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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Related Compounds

Ethanethiol, 2-allylamino-
CID 201366
Ethanethiol, 2-(hexa-2,5-dienylamino)-, (E)-
CID 6447462
(Z)-5-aminopent-3-ene-1-thiol
CID 89159279
2,5-dihydro-1H-pyrrol-2-ylmethanethiol
CID 89216777
2,3,4,7-tetrahydro-1H-azepine-2-thiol
CID 123385124
1,2,3,6-Tetrahydropyridine-6-thiol
CID 129179913
(Z)-5-(2-methylbutan-2-ylamino)pent-3-ene-2-thiol
CID 129200484
(6S)-1,2,3,6-tetrahydropyridine-6-thiol
CID 131992485
1,2,3,6-Tetrahydropyridine-4-thiol
CID 132262739
2-[[(Z)-pent-2-en-2-yl]amino]but-3-ene-1-thiol
CID 138667308
2-(Cyclooctatetraenylmethylamino)ethanethiol
CID 141885497
2,5-dihydro-1H-azepine-2-thiol
CID 144410365

Frequently Asked Questions

What is the IUPAC name of 2-(hexa-2,5-dienylamino)ethanethiol?
The IUPAC name of 2-(hexa-2,5-dienylamino)ethanethiol (CID 3058768) is 2-(hexa-2,5-dienylamino)ethanethiol.
What is the SMILES notation for 2-(hexa-2,5-dienylamino)ethanethiol?
The canonical SMILES for 2-(hexa-2,5-dienylamino)ethanethiol is C=CCC=CCNCCS.
What is the InChIKey of 2-(hexa-2,5-dienylamino)ethanethiol?
The InChIKey is UNMKOAIBHDDZSN-UHFFFAOYSA-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.
What are the key properties of 2-(hexa-2,5-dienylamino)ethanethiol?
2-(hexa-2,5-dienylamino)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-(hexa-2,5-dienylamino)ethanethiol is sourced from PubChem (CID 3058768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).