(4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium

C78H93FN3O3S3+3 — CID 164977036

IUPAC(4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium
SMILESCC1CCCCC1.CN(CCO)CCO.COc1ccc(C2=NC=CC2)c(F)c1.Cn1cc([S+]2CCCC2)c2ccccc21.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25S.C18H15S.C13H16NS.C11H10FNO.C7H14.C5H13NO2/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14-8-4-5-9(10(12)7-8)11-3-2-6-13-11;1-7-5-3-2-4-6-7;1-6(2-4-7)3-5-8/h2-3,6-9,12-20H,1,4-5,10-11H2;1-15H;2-3,6-7,10H,4-5,8-9H2,1H3;2,4-7H,3H2,1H3;7H,2-6H2,1H3;7-8H,2-5H2,1H3/q3*+1;;;
InChIKeyDXXDWGYICCYIAQ-UHFFFAOYSA-N
MW1235.82 g/mol
LogP18.59
Rot. Bonds14

About (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium

(4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium (PubChem CID 164977036) has the molecular formula C78H93FN3O3S3+3 and a molecular weight of 1235.82 g/mol. Its IUPAC name is (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium.

Molecular Properties

Compound Name(4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium
PubChem CID164977036
Molecular FormulaC78H93FN3O3S3+3
Molecular Weight1235.82 g/mol
Exact Mass1234.63
IUPAC Name(4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium
SMILESCC1CCCCC1.CN(CCO)CCO.COc1ccc(C2=NC=CC2)c(F)c1.Cn1cc([S+]2CCCC2)c2ccccc21.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H25S.C18H15S.C13H16NS.C11H10FNO.C7H14.C5H13NO2/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14-8-4-5-9(10(12)7-8)11-3-2-6-13-11;1-7-5-3-2-4-6-7;1-6(2-4-7)3-5-8/h2-3,6-9,12-20H,1,4-5,10-11H2;1-15H;2-3,6-7,10H,4-5,8-9H2,1H3;2,4-7H,3H2,1H3;7H,2-6H2,1H3;7-8H,2-5H2,1H3/q3*+1;;;
InChIKeyDXXDWGYICCYIAQ-UHFFFAOYSA-N
XLogP18.59
TPSA70.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.82
LogP ≤ 518.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium?
The IUPAC name of (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium (CID 164977036) is (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium.
What is the SMILES notation for (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium?
The canonical SMILES for (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium is CC1CCCCC1.CN(CCO)CCO.COc1ccc(C2=NC=CC2)c(F)c1.Cn1cc([S+]2CCCC2)c2ccccc21.c1ccc([S+](c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium?
The InChIKey is DXXDWGYICCYIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25S.C18H15S.C13H16NS.C11H10FNO.C7H14.C5H13NO2/c1-4-10-20(11-5-1)21-16-18-24(19-17-21)25(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14-10-13(15-8-4-5-9-15)11-6-2-3-7-12(11)14;1-14-8-4-5-9(10(12)7-8)11-3-2-6-13-11;1-7-5-3-2-4-6-7;1-6(2-4-7)3-5-8/h2-3,6-9,12-20H,1,4-5,10-11H2;1-15H;2-3,6-7,10H,4-5,8-9H2,1H3;2,4-7H,3H2,1H3;7H,2-6H2,1H3;7-8H,2-5H2,1H3/q3*+1;;;.
What are the key properties of (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium?
(4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium has a molecular weight of 1235.82 g/mol, XLogP of 18.59, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl)-diphenylsulfanium;2-(2-fluoro-4-methoxyphenyl)-3H-pyrrole;2-[2-hydroxyethyl(methyl)amino]ethanol;methylcyclohexane;1-methyl-3-(thiolan-1-ium-1-yl)indole;triphenylsulfanium is sourced from PubChem (CID 164977036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).