2-[(Z)-octadec-9-enyl]sulfanylethanamine

C20H41NS — CID 88796720

IUPAC2-[(Z)-octadec-9-enyl]sulfanylethanamine
SMILESCCCCCCCC/C=C\CCCCCCCCSCCN
InChIInChI=1S/C20H41NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10H,2-8,11-21H2,1H3/b10-9-
InChIKeyBJFOKUZILXEJFB-KTKRTIGZSA-N
MW327.62 g/mol
LogP6.72
Rot. Bonds18

About 2-[(Z)-octadec-9-enyl]sulfanylethanamine

2-[(Z)-octadec-9-enyl]sulfanylethanamine (PubChem CID 88796720) has the molecular formula C20H41NS and a molecular weight of 327.62 g/mol. Its IUPAC name is 2-[(Z)-octadec-9-enyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(Z)-octadec-9-enyl]sulfanylethanamine
PubChem CID88796720
Molecular FormulaC20H41NS
Molecular Weight327.62 g/mol
Exact Mass327.30
IUPAC Name2-[(Z)-octadec-9-enyl]sulfanylethanamine
SMILESCCCCCCCC/C=C\CCCCCCCCSCCN
InChIInChI=1S/C20H41NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10H,2-8,11-21H2,1H3/b10-9-
InChIKeyBJFOKUZILXEJFB-KTKRTIGZSA-N
XLogP6.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.62
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11-[(2Z,4E)-1-(3-methylthiiren-2-yl)hexa-2,4-dien-3-yl]sulfanylundecan-1-amine
CID 139245702
2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine
CID 19802880
2-Octadec-9-enylsulfanylethanamine
CID 53684951
2-Undec-1-enylsulfanylethanamine
CID 54132393
N-octadec-9-en-2-ylsulfanylethanamine
CID 54204683
2-Undec-2-enylsulfanylethanamine
CID 54235439
N-undec-2-enylsulfanylethanamine
CID 54254895
2-(3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraen-1-ylthio)ethylamine
CID 54561366
3-Cyclohex-3-en-1-ylsulfanylpropan-1-amine
CID 58684239
2-Cyclohex-3-en-1-ylsulfanylethanamine
CID 58684471
3-Cyclohex-2-en-1-ylsulfanylpropan-1-amine
CID 58684758
3-[(E)-pent-3-enyl]sulfanylpropan-1-amine
CID 58684767

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-octadec-9-enyl]sulfanylethanamine?
The IUPAC name of 2-[(Z)-octadec-9-enyl]sulfanylethanamine (CID 88796720) is 2-[(Z)-octadec-9-enyl]sulfanylethanamine.
What is the SMILES notation for 2-[(Z)-octadec-9-enyl]sulfanylethanamine?
The canonical SMILES for 2-[(Z)-octadec-9-enyl]sulfanylethanamine is CCCCCCCC/C=C\CCCCCCCCSCCN.
What is the InChIKey of 2-[(Z)-octadec-9-enyl]sulfanylethanamine?
The InChIKey is BJFOKUZILXEJFB-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H41NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10H,2-8,11-21H2,1H3/b10-9-.
What are the key properties of 2-[(Z)-octadec-9-enyl]sulfanylethanamine?
2-[(Z)-octadec-9-enyl]sulfanylethanamine has a molecular weight of 327.62 g/mol, XLogP of 6.72, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-octadec-9-enyl]sulfanylethanamine is sourced from PubChem (CID 88796720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).