S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate

C24H32O10P2S2 — CID 134472806

IUPACS-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate
SMILESCc1cc(C)c(C(C)(C)CC(=O)SSC(=O)CC(C)(C)c2ccccc2OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIInChI=1S/C24H32O10P2S2/c1-15-11-16(2)22(19(12-15)34-36(30,31)32)24(5,6)14-21(26)38-37-20(25)13-23(3,4)17-9-7-8-10-18(17)33-35(27,28)29/h7-12H,13-14H2,1-6H3,(H2,27,28,29)(H2,30,31,32)
InChIKeyYEMXOMLDZHKYCC-UHFFFAOYSA-N
MW606.59 g/mol
LogP5.72
Rot. Bonds10

About S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate

S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate (PubChem CID 134472806) has the molecular formula C24H32O10P2S2 and a molecular weight of 606.59 g/mol. Its IUPAC name is S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate.

Molecular Properties

Compound NameS-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate
PubChem CID134472806
Molecular FormulaC24H32O10P2S2
Molecular Weight606.59 g/mol
Exact Mass606.09
IUPAC NameS-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate
SMILESCc1cc(C)c(C(C)(C)CC(=O)SSC(=O)CC(C)(C)c2ccccc2OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIInChI=1S/C24H32O10P2S2/c1-15-11-16(2)22(19(12-15)34-36(30,31)32)24(5,6)14-21(26)38-37-20(25)13-23(3,4)17-9-7-8-10-18(17)33-35(27,28)29/h7-12H,13-14H2,1-6H3,(H2,27,28,29)(H2,30,31,32)
InChIKeyYEMXOMLDZHKYCC-UHFFFAOYSA-N
XLogP5.72
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.59
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate
CID 140959277
[3,5-dimethyl-2-[2-methyl-4-(methylamino)pent-4-en-2-yl]phenyl] dihydrogen phosphate
CID 89417723
S-[3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanoyl]sulfanyl 3-(2-dihydroxyphosphanyloxyphenyl)-3-methylbutanethioate
CID 145166399
4-(2-aminooxy-4,6-dimethylphenyl)-4-methylpentan-2-one
CID 163410720
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3-methylphenyl] dihydrogen phosphate
CID 90395423
3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid
CID 23575529
[2-(2-methyl-4-oxo-4-sulfanylbutan-2-yl)phenyl] phosphate
CID 145166409
[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 171526449
[2-(3-ethyloctan-3-yl)phenyl] dihydrogen phosphate
CID 141453576
(2-tritylphenyl) dihydrogen phosphate
CID 69421021
[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
[3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate
CID 176979633

Frequently Asked Questions

What is the IUPAC name of S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate?
The IUPAC name of S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate (CID 134472806) is S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate.
What is the SMILES notation for S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate?
The canonical SMILES for S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate is Cc1cc(C)c(C(C)(C)CC(=O)SSC(=O)CC(C)(C)c2ccccc2OP(=O)(O)O)c(OP(=O)(O)O)c1.
What is the InChIKey of S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate?
The InChIKey is YEMXOMLDZHKYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O10P2S2/c1-15-11-16(2)22(19(12-15)34-36(30,31)32)24(5,6)14-21(26)38-37-20(25)13-23(3,4)17-9-7-8-10-18(17)33-35(27,28)29/h7-12H,13-14H2,1-6H3,(H2,27,28,29)(H2,30,31,32).
What are the key properties of S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate?
S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate has a molecular weight of 606.59 g/mol, XLogP of 5.72, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoyl]sulfanyl 3-methyl-3-(2-phosphonooxyphenyl)butanethioate is sourced from PubChem (CID 134472806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).