[1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol

C23H33FNOS2+ — CID 143335812

IUPAC[1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol
SMILESCO[S+](C)C(CC1Cc2cc(F)ccc2Cc2ccccc21)CN(C)C.CS
InChIInChI=1S/C22H29FNOS.CH4S/c1-24(2)15-21(26(4)25-3)14-19-12-18-13-20(23)10-9-16(18)11-17-7-5-6-8-22(17)19;1-2/h5-10,13,19,21H,11-12,14-15H2,1-4H3;2H,1H3/q+1;
InChIKeyYZVPVILMZUDUPK-UHFFFAOYSA-N
MW422.66 g/mol
LogP4.73
Rot. Bonds6

About [1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol

[1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol (PubChem CID 143335812) has the molecular formula C23H33FNOS2+ and a molecular weight of 422.66 g/mol. Its IUPAC name is [1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol.

Molecular Properties

Compound Name[1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol
PubChem CID143335812
Molecular FormulaC23H33FNOS2+
Molecular Weight422.66 g/mol
Exact Mass422.20
IUPAC Name[1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol
SMILESCO[S+](C)C(CC1Cc2cc(F)ccc2Cc2ccccc21)CN(C)C.CS
InChIInChI=1S/C22H29FNOS.CH4S/c1-24(2)15-21(26(4)25-3)14-19-12-18-13-20(23)10-9-16(18)11-17-7-5-6-8-22(17)19;1-2/h5-10,13,19,21H,11-12,14-15H2,1-4H3;2H,1H3/q+1;
InChIKeyYZVPVILMZUDUPK-UHFFFAOYSA-N
XLogP4.73
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.66
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol with MolForge

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Related Compounds

N,N-dimethylmethanamine;2-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanamine
CID 143335823
2-[(9R)-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]ethanol;methyl 4-methylbenzenesulfinate
CID 143151836
sodium;(10R)-6-fluoro-10-(2-fluoroethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;1-methylpyrrolidine-3-carboxylate
CID 143368926
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 105003671
3-(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)-2-methoxypropan-1-ol
CID 143335828
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105003660
1-[(2S,4R,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine
CID 11580699
1-[(2S,4S,6R)-17-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]-N,N-dimethylmethanamine
CID 11558937
1-(13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-ol
CID 23597668
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-difluorophenyl)-N-methylethanamine
CID 66418218
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79054173
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-5-fluorophenyl]propan-2-amine
CID 107700921

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol?
The IUPAC name of [1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol (CID 143335812) is [1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol.
What is the SMILES notation for [1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol?
The canonical SMILES for [1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol is CO[S+](C)C(CC1Cc2cc(F)ccc2Cc2ccccc21)CN(C)C.CS.
What is the InChIKey of [1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol?
The InChIKey is YZVPVILMZUDUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FNOS.CH4S/c1-24(2)15-21(26(4)25-3)14-19-12-18-13-20(23)10-9-16(18)11-17-7-5-6-8-22(17)19;1-2/h5-10,13,19,21H,11-12,14-15H2,1-4H3;2H,1H3/q+1;.
What are the key properties of [1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol?
[1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol has a molecular weight of 422.66 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-3-(13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propan-2-yl]-methoxy-methylsulfanium;methanethiol is sourced from PubChem (CID 143335812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).