1-aminooctacosane-10-thiol

C28H59NS — CID 123711859

IUPAC1-aminooctacosane-10-thiol
SMILESCCCCCCCCCCCCCCCCCCC(S)CCCCCCCCCN
InChIInChI=1S/C28H59NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-25-28(30)26-23-20-17-15-18-21-24-27-29/h28,30H,2-27,29H2,1H3
InChIKeyAQXVXCUSMVYULT-UHFFFAOYSA-N
MW441.85 g/mol
LogP10.02
Rot. Bonds26

About 1-aminooctacosane-10-thiol

1-aminooctacosane-10-thiol (PubChem CID 123711859) has the molecular formula C28H59NS and a molecular weight of 441.85 g/mol. Its IUPAC name is 1-aminooctacosane-10-thiol.

Molecular Properties

Compound Name1-aminooctacosane-10-thiol
PubChem CID123711859
Molecular FormulaC28H59NS
Molecular Weight441.85 g/mol
Exact Mass441.44
IUPAC Name1-aminooctacosane-10-thiol
SMILESCCCCCCCCCCCCCCCCCCC(S)CCCCCCCCCN
InChIInChI=1S/C28H59NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-25-28(30)26-23-20-17-15-18-21-24-27-29/h28,30H,2-27,29H2,1H3
InChIKeyAQXVXCUSMVYULT-UHFFFAOYSA-N
XLogP10.02
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.85
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-aminoundecane-6-thiol
CID 175712027
dodecane-6-thiol
CID 18757094
1-aminotetradecane-2-thiol
CID 151563194
undecane-1,6-diamine
CID 18419788
nonadecane-1,13-diamine
CID 102135569
octadecane-1,5-diamine
CID 154229011
5-hexyldodecan-1-amine
CID 129015386
9,10-dioctylhenicosan-1-amine
CID 123803716
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
tridecan-1-amine;undecan-1-amine
CID 23045943
butane-1,4-diamine;hexan-1-amine
CID 162097736

Frequently Asked Questions

What is the IUPAC name of 1-aminooctacosane-10-thiol?
The IUPAC name of 1-aminooctacosane-10-thiol (CID 123711859) is 1-aminooctacosane-10-thiol.
What is the SMILES notation for 1-aminooctacosane-10-thiol?
The canonical SMILES for 1-aminooctacosane-10-thiol is CCCCCCCCCCCCCCCCCCC(S)CCCCCCCCCN.
What is the InChIKey of 1-aminooctacosane-10-thiol?
The InChIKey is AQXVXCUSMVYULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-25-28(30)26-23-20-17-15-18-21-24-27-29/h28,30H,2-27,29H2,1H3.
What are the key properties of 1-aminooctacosane-10-thiol?
1-aminooctacosane-10-thiol has a molecular weight of 441.85 g/mol, XLogP of 10.02, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooctacosane-10-thiol is sourced from PubChem (CID 123711859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).