(E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol

C23H47NS — CID 163385089

IUPAC(E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol
SMILESCCCCCCCCCCCCC/C=C/C(CS)CCCCCNC
InChIInChI=1S/C23H47NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-23(22-25)20-17-15-18-21-24-2/h16,19,23-25H,3-15,17-18,20-22H2,1-2H3/b19-16+
InChIKeySBZINBRTUXKFBQ-KNTRCKAVSA-N
MW369.70 g/mol
LogP7.57
Rot. Bonds20

About (E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol

(E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol (PubChem CID 163385089) has the molecular formula C23H47NS and a molecular weight of 369.70 g/mol. Its IUPAC name is (E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol.

Molecular Properties

Compound Name(E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol
PubChem CID163385089
Molecular FormulaC23H47NS
Molecular Weight369.70 g/mol
Exact Mass369.34
IUPAC Name(E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol
SMILESCCCCCCCCCCCCC/C=C/C(CS)CCCCCNC
InChIInChI=1S/C23H47NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-23(22-25)20-17-15-18-21-24-2/h16,19,23-25H,3-15,17-18,20-22H2,1-2H3/b19-16+
InChIKeySBZINBRTUXKFBQ-KNTRCKAVSA-N
XLogP7.57
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.70
LogP ≤ 57.57
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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Related Compounds

(11Z,14Z)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dien-1-amine
CID 58069533
N-methyl-2-octadeca-9,12-dienylicosa-11,14-dien-1-amine
CID 76686121
(Z,2R)-N-ethyl-2-methylhenicos-12-en-1-amine
CID 88888811
Cyclohex-2-en-1-yl(methylamino)methanethiol
CID 89294413
3-[(1S,2R)-2-methyl-4-(propylaminomethyl)cyclohex-3-en-1-yl]propane-1-thiol
CID 117861843
12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol
CID 118073015
(15Z,18Z)-N-methyl-6-[(9Z,12Z)-octadeca-9,12-dienyl]tetracosa-15,18-dien-1-amine
CID 118156850
N,3,6,9-tetramethyl-5-propylundec-7-en-1-amine
CID 123283209
4-ethenyl-2-ethyl-N,8-dimethyl-9-methylsulfanyldodecan-1-amine
CID 123309984
N,3-dimethyltetradec-12-en-1-amine
CID 123383933
12-(Octadec-9-enylamino)dodecane-1-thiol
CID 123462088
4-butan-2-yl-8-ethyl-N,7-dimethyltetradec-5-en-1-amine
CID 123496101

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol?
The IUPAC name of (E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol (CID 163385089) is (E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol.
What is the SMILES notation for (E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol?
The canonical SMILES for (E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol is CCCCCCCCCCCCC/C=C/C(CS)CCCCCNC.
What is the InChIKey of (E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol?
The InChIKey is SBZINBRTUXKFBQ-KNTRCKAVSA-N. The full InChI is InChI=1S/C23H47NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-23(22-25)20-17-15-18-21-24-2/h16,19,23-25H,3-15,17-18,20-22H2,1-2H3/b19-16+.
What are the key properties of (E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol?
(E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol has a molecular weight of 369.70 g/mol, XLogP of 7.57, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-(methylamino)pentyl]heptadec-3-ene-1-thiol is sourced from PubChem (CID 163385089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).