6,18-dimethylnonadec-18-ene-9-thiol

C21H42S — CID 123829978

IUPAC6,18-dimethylnonadec-18-ene-9-thiol
SMILESC=C(C)CCCCCCCCC(S)CCC(C)CCCCC
InChIInChI=1S/C21H42S/c1-5-6-11-15-20(4)17-18-21(22)16-13-10-8-7-9-12-14-19(2)3/h20-22H,2,5-18H2,1,3-4H3
InChIKeyXYKQZTKZEGNPRL-UHFFFAOYSA-N
MW326.63 g/mol
LogP7.98
Rot. Bonds16

About 6,18-dimethylnonadec-18-ene-9-thiol

6,18-dimethylnonadec-18-ene-9-thiol (PubChem CID 123829978) has the molecular formula C21H42S and a molecular weight of 326.63 g/mol. Its IUPAC name is 6,18-dimethylnonadec-18-ene-9-thiol.

Molecular Properties

Compound Name6,18-dimethylnonadec-18-ene-9-thiol
PubChem CID123829978
Molecular FormulaC21H42S
Molecular Weight326.63 g/mol
Exact Mass326.30
IUPAC Name6,18-dimethylnonadec-18-ene-9-thiol
SMILESC=C(C)CCCCCCCCC(S)CCC(C)CCCCC
InChIInChI=1S/C21H42S/c1-5-6-11-15-20(4)17-18-21(22)16-13-10-8-7-9-12-14-19(2)3/h20-22H,2,5-18H2,1,3-4H3
InChIKeyXYKQZTKZEGNPRL-UHFFFAOYSA-N
XLogP7.98
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.63
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

7,7,8,8-Tetrafluoro-5,10,13-trimethyl-6,9-dimethylidenetetradecane-2-thiol
CID 144809471
3-(Fluoromethyl)-7,10-dimethyl-6-methylidene-7-propylundecane-2-thiol
CID 155014798
(E)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol
CID 11324432
2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol
CID 171109146
3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
1-(2-Methylenecyclohexyl)butane-1-thiol
CID 11217648
2-(2,6-Dimethylheptan-2-yl)-3,3,7-trimethyloct-1-ene-1-thiol
CID 134933104
1-Cyclohexyl-3-methyl-3-butene-1-thiol
CID 24973560
3-Ethenyloctane-1-thiol
CID 12400865
(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol
CID 15661841
(7R,11R)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol
CID 54429752
2,4-Dimethylhex-1-ene-1-thiol
CID 59877406

Frequently Asked Questions

What is the IUPAC name of 6,18-dimethylnonadec-18-ene-9-thiol?
The IUPAC name of 6,18-dimethylnonadec-18-ene-9-thiol (CID 123829978) is 6,18-dimethylnonadec-18-ene-9-thiol.
What is the SMILES notation for 6,18-dimethylnonadec-18-ene-9-thiol?
The canonical SMILES for 6,18-dimethylnonadec-18-ene-9-thiol is C=C(C)CCCCCCCCC(S)CCC(C)CCCCC.
What is the InChIKey of 6,18-dimethylnonadec-18-ene-9-thiol?
The InChIKey is XYKQZTKZEGNPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42S/c1-5-6-11-15-20(4)17-18-21(22)16-13-10-8-7-9-12-14-19(2)3/h20-22H,2,5-18H2,1,3-4H3.
What are the key properties of 6,18-dimethylnonadec-18-ene-9-thiol?
6,18-dimethylnonadec-18-ene-9-thiol has a molecular weight of 326.63 g/mol, XLogP of 7.98, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-dimethylnonadec-18-ene-9-thiol is sourced from PubChem (CID 123829978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).