33-aminotritriacontane-1-thiol

C33H69NS — CID 87682293

IUPAC33-aminotritriacontane-1-thiol
SMILESNCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS
InChIInChI=1S/C33H69NS/c34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35/h35H,1-34H2
InChIKeyPXUDMSRTGMLDST-UHFFFAOYSA-N
MW511.99 g/mol
LogP11.97
Rot. Bonds32

About 33-aminotritriacontane-1-thiol

33-aminotritriacontane-1-thiol (PubChem CID 87682293) has the molecular formula C33H69NS and a molecular weight of 511.99 g/mol. Its IUPAC name is 33-aminotritriacontane-1-thiol.

Molecular Properties

Compound Name33-aminotritriacontane-1-thiol
PubChem CID87682293
Molecular FormulaC33H69NS
Molecular Weight511.99 g/mol
Exact Mass511.52
IUPAC Name33-aminotritriacontane-1-thiol
SMILESNCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS
InChIInChI=1S/C33H69NS/c34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35/h35H,1-34H2
InChIKeyPXUDMSRTGMLDST-UHFFFAOYSA-N
XLogP11.97
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.99
LogP ≤ 511.97
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

6-aminohexane-1-thiol
CID 12841471
6-aminohexane-1-thiol;hydrochloride
CID 22274759
bis(3-aminopropane-1-thiol);hydrate
CID 18625286
octatriacontane-1,38-diamine
CID 54235792
icosane-1,20-diamine;nonadecane-1,19-diamine
CID 155315822
decane-1,10-diamine;nonane-1,9-diamine
CID 18179225
octatriacontane-1,38-dithiol
CID 154319638
tetracosane-1,24-dithiol
CID 87293915
5-(3-aminopropylamino)pentane-1-thiol
CID 71726582
nonane-1,9-dithiol;silver
CID 87575502
heptane-1,7-diamine;tetrahydrobromide
CID 174950337
butane-1,4-diamine;hexane-1,6-diamine;propane-1,3-diamine
CID 159415786

Frequently Asked Questions

What is the IUPAC name of 33-aminotritriacontane-1-thiol?
The IUPAC name of 33-aminotritriacontane-1-thiol (CID 87682293) is 33-aminotritriacontane-1-thiol.
What is the SMILES notation for 33-aminotritriacontane-1-thiol?
The canonical SMILES for 33-aminotritriacontane-1-thiol is NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS.
What is the InChIKey of 33-aminotritriacontane-1-thiol?
The InChIKey is PXUDMSRTGMLDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H69NS/c34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35/h35H,1-34H2.
What are the key properties of 33-aminotritriacontane-1-thiol?
33-aminotritriacontane-1-thiol has a molecular weight of 511.99 g/mol, XLogP of 11.97, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 33-aminotritriacontane-1-thiol is sourced from PubChem (CID 87682293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).