2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol

C24H39NS — CID 126661375

IUPAC2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol
SMILESC=C(CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)NCCS
InChIInChI=1S/C24H39NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)25-22-23-26/h4-5,7-8,10-11,13-14,16-17,25-26H,2-3,6,9,12,15,18-23H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyCWIWAZBQQCNYTA-JEBPEJKESA-N
MW373.65 g/mol
LogP7.33
Rot. Bonds17

About 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol

2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol (PubChem CID 126661375) has the molecular formula C24H39NS and a molecular weight of 373.65 g/mol. Its IUPAC name is 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol
PubChem CID126661375
Molecular FormulaC24H39NS
Molecular Weight373.65 g/mol
Exact Mass373.28
IUPAC Name2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol
SMILESC=C(CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)NCCS
InChIInChI=1S/C24H39NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)25-22-23-26/h4-5,7-8,10-11,13-14,16-17,25-26H,2-3,6,9,12,15,18-23H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyCWIWAZBQQCNYTA-JEBPEJKESA-N
XLogP7.33
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.65
LogP ≤ 57.33
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-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol?
The IUPAC name of 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol (CID 126661375) is 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol.
What is the SMILES notation for 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol?
The canonical SMILES for 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol is C=C(CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)NCCS.
What is the InChIKey of 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol?
The InChIKey is CWIWAZBQQCNYTA-JEBPEJKESA-N. The full InChI is InChI=1S/C24H39NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)25-22-23-26/h4-5,7-8,10-11,13-14,16-17,25-26H,2-3,6,9,12,15,18-23H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-.
What are the key properties of 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol?
2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol has a molecular weight of 373.65 g/mol, XLogP of 7.33, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol is sourced from PubChem (CID 126661375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).