12-(octadec-9-enylamino)dodecane-1-thiol

C30H61NS — CID 123462088

IUPAC12-(octadec-9-enylamino)dodecane-1-thiol
SMILESCCCCCCCCC=CCCCCCCCCNCCCCCCCCCCCCS
InChIInChI=1S/C30H61NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-29-26-23-20-17-14-15-18-21-24-27-30-32/h9-10,31-32H,2-8,11-30H2,1H3
InChIKeyNTPMSZPXLRANHV-UHFFFAOYSA-N
MW467.89 g/mol
LogP10.44
Rot. Bonds28

About 12-(octadec-9-enylamino)dodecane-1-thiol

12-(octadec-9-enylamino)dodecane-1-thiol (PubChem CID 123462088) has the molecular formula C30H61NS and a molecular weight of 467.89 g/mol. Its IUPAC name is 12-(octadec-9-enylamino)dodecane-1-thiol.

Molecular Properties

Compound Name12-(octadec-9-enylamino)dodecane-1-thiol
PubChem CID123462088
Molecular FormulaC30H61NS
Molecular Weight467.89 g/mol
Exact Mass467.45
IUPAC Name12-(octadec-9-enylamino)dodecane-1-thiol
SMILESCCCCCCCCC=CCCCCCCCCNCCCCCCCCCCCCS
InChIInChI=1S/C30H61NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-29-26-23-20-17-14-15-18-21-24-27-30-32/h9-10,31-32H,2-8,11-30H2,1H3
InChIKeyNTPMSZPXLRANHV-UHFFFAOYSA-N
XLogP10.44
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.89
LogP ≤ 510.44
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'}

Analyze 12-(octadec-9-enylamino)dodecane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dioleylamine
CID 11214516
N-(Octadec-9-en-1-yl)octadec-9-en-1-amine
CID 162408
Ethyl oleylamine
CID 87846620
(Z)-N-[(E)-octadec-9-enyl]octadec-9-en-1-amine
CID 6441041
(12E,15E)-N-[(21E,24E)-hexatriaconta-21,24-dienyl]hexatriaconta-12,15-dien-1-amine
CID 6450357
(E)-N-methyloctadec-9-en-1-amine
CID 19097637
N-hexadecyloctadec-9-en-1-amine
CID 53720660
N-9,12-Octadecadien-1-yl-9,12-octadecadien-1-amine
CID 54303074
(Z)-N-methyloctadec-9-en-1-amine
CID 59554700
Dilinoleamine
CID 71587479
(Z)-N-tetradecyloctadec-9-en-1-amine
CID 88469023
(Z)-N-butyloctadec-9-en-1-amine
CID 88675160

Frequently Asked Questions

What is the IUPAC name of 12-(octadec-9-enylamino)dodecane-1-thiol?
The IUPAC name of 12-(octadec-9-enylamino)dodecane-1-thiol (CID 123462088) is 12-(octadec-9-enylamino)dodecane-1-thiol.
What is the SMILES notation for 12-(octadec-9-enylamino)dodecane-1-thiol?
The canonical SMILES for 12-(octadec-9-enylamino)dodecane-1-thiol is CCCCCCCCC=CCCCCCCCCNCCCCCCCCCCCCS.
What is the InChIKey of 12-(octadec-9-enylamino)dodecane-1-thiol?
The InChIKey is NTPMSZPXLRANHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-29-26-23-20-17-14-15-18-21-24-27-30-32/h9-10,31-32H,2-8,11-30H2,1H3.
What are the key properties of 12-(octadec-9-enylamino)dodecane-1-thiol?
12-(octadec-9-enylamino)dodecane-1-thiol has a molecular weight of 467.89 g/mol, XLogP of 10.44, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(octadec-9-enylamino)dodecane-1-thiol is sourced from PubChem (CID 123462088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).