(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate

C24H22ClO6PS3 — CID 10370767

IUPAC(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate
SMILESCOC(=O)C1=C(SC)SC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)S1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H22O2PS3.ClHO4/c1-26-22(25)21-23(28-2)30-24(29-21)27(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;2-1(3,4)5/h3-17,24H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIUKBUASKEFTDNE-UHFFFAOYSA-M
MW569.06 g/mol
LogP0.69
Rot. Bonds6

About (4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate

(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate (PubChem CID 10370767) has the molecular formula C24H22ClO6PS3 and a molecular weight of 569.06 g/mol. Its IUPAC name is (4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate.

Molecular Properties

Compound Name(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate
PubChem CID10370767
Molecular FormulaC24H22ClO6PS3
Molecular Weight569.06 g/mol
Exact Mass568.00
IUPAC Name(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate
SMILESCOC(=O)C1=C(SC)SC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)S1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H22O2PS3.ClHO4/c1-26-22(25)21-23(28-2)30-24(29-21)27(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;2-1(3,4)5/h3-17,24H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIUKBUASKEFTDNE-UHFFFAOYSA-M
XLogP0.69
TPSA118.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.06
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl (2S)-4-amino-2-phenyl-2,3-dihydrothiophene-5-carboxylate
CID 28928797
(4-methoxycarbonylphenyl)-triphenylphosphanium
CID 19810472
methyl (2E)-2-(4-methoxycarbonyl-5-phenyl-1,3-dithiol-2-ylidene)-5-phenyl-1,3-dithiole-4-carboxylate
CID 12007614
(4-methoxycarbonylphenyl)-methyl-diphenylphosphanium
CID 19831324
methyl 4-(tert-butylamino)-2-phenyl-2,3-dihydrothiophene-5-carboxylate
CID 70870118
[(Z)-2-chloro-1-(methoxycarbonylamino)ethenyl]-triphenylphosphanium perchlorate
CID 45046059
trimethyl 4-methylsulfanyl-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate
CID 10836541
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 2-(3-methylsulfanylpropanoyl)benzoate
CID 146010985
dimethyl 2-benzothiophene-1,3-dicarboxylate
CID 24977408
methyl benzoate;2-methylpropan-1-ol
CID 69407319

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate?
The IUPAC name of (4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate (CID 10370767) is (4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate.
What is the SMILES notation for (4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate?
The canonical SMILES for (4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate is COC(=O)C1=C(SC)SC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)S1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate?
The InChIKey is IUKBUASKEFTDNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22O2PS3.ClHO4/c1-26-22(25)21-23(28-2)30-24(29-21)27(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;2-1(3,4)5/h3-17,24H,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate?
(4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate has a molecular weight of 569.06 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonyl-5-methylsulfanyl-1,3-dithiol-2-yl)-triphenylphosphanium perchlorate is sourced from PubChem (CID 10370767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).