12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol

C30H61NS — CID 118073015

IUPAC12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol
SMILESCCCCCCCC/C=C\CCCCCCCCNCCCCCCCCCCCCS
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/b10-9-
InChIKeyNTPMSZPXLRANHV-KTKRTIGZSA-N
MW467.89 g/mol
LogP10.44
Rot. Bonds28

About 12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol

12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol (PubChem CID 118073015) has the molecular formula C30H61NS and a molecular weight of 467.89 g/mol. Its IUPAC name is 12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol.

Molecular Properties

Compound Name12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol
PubChem CID118073015
Molecular FormulaC30H61NS
Molecular Weight467.89 g/mol
Exact Mass467.45
IUPAC Name12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol
SMILESCCCCCCCC/C=C\CCCCCCCCNCCCCCCCCCCCCS
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/b10-9-
InChIKeyNTPMSZPXLRANHV-KTKRTIGZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol?
The IUPAC name of 12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol (CID 118073015) is 12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol.
What is the SMILES notation for 12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol?
The canonical SMILES for 12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol is CCCCCCCC/C=C\CCCCCCCCNCCCCCCCCCCCCS.
What is the InChIKey of 12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol?
The InChIKey is NTPMSZPXLRANHV-KTKRTIGZSA-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/b10-9-.
What are the key properties of 12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol?
12-[[(Z)-octadec-9-enyl]amino]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-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol is sourced from PubChem (CID 118073015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).