[(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate

C55H73N3O13S4 — CID 158683073

IUPAC[(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate
SMILESC/N=N/c1cccc(OC)c1.CC(=O)CCCCC(O)(COC(C)=O)C(=O)C(C)(C)C.COc1cc(OC)cc(C(OC(C)=O)C2(c3ccccc3)SCCCS2)c1.COc1ccc(SC(=S)N(C)OC(C)=O)cc1
InChIInChI=1S/C21H24O4S2.C15H26O5.C11H13NO3S2.C8H10N2O/c1-15(22)25-20(16-12-18(23-2)14-19(13-16)24-3)21(26-10-7-11-27-21)17-8-5-4-6-9-17;1-11(16)8-6-7-9-15(19,10-20-12(2)17)13(18)14(3,4)5;1-8(13)15-12(2)11(16)17-10-6-4-9(14-3)5-7-10;1-9-10-7-4-3-5-8(6-7)11-2/h4-6,8-9,12-14,20H,7,10-11H2,1-3H3;19H,6-10H2,1-5H3;4-7H,1-3H3;3-6H,1-2H3/b;;;10-9+
InChIKeyIFJSFDHVOUZDRF-HKFVVLDPSA-N
MW1112.46 g/mol
LogP11.97
Rot. Bonds18

About [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate

[(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate (PubChem CID 158683073) has the molecular formula C55H73N3O13S4 and a molecular weight of 1112.46 g/mol. Its IUPAC name is [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate.

Molecular Properties

Compound Name[(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate
PubChem CID158683073
Molecular FormulaC55H73N3O13S4
Molecular Weight1112.46 g/mol
Exact Mass1111.40
IUPAC Name[(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate
SMILESC/N=N/c1cccc(OC)c1.CC(=O)CCCCC(O)(COC(C)=O)C(=O)C(C)(C)C.COc1cc(OC)cc(C(OC(C)=O)C2(c3ccccc3)SCCCS2)c1.COc1ccc(SC(=S)N(C)OC(C)=O)cc1
InChIInChI=1S/C21H24O4S2.C15H26O5.C11H13NO3S2.C8H10N2O/c1-15(22)25-20(16-12-18(23-2)14-19(13-16)24-3)21(26-10-7-11-27-21)17-8-5-4-6-9-17;1-11(16)8-6-7-9-15(19,10-20-12(2)17)13(18)14(3,4)5;1-8(13)15-12(2)11(16)17-10-6-4-9(14-3)5-7-10;1-9-10-7-4-3-5-8(6-7)11-2/h4-6,8-9,12-14,20H,7,10-11H2,1-3H3;19H,6-10H2,1-5H3;4-7H,1-3H3;3-6H,1-2H3/b;;;10-9+
InChIKeyIFJSFDHVOUZDRF-HKFVVLDPSA-N
XLogP11.97
TPSA198.15 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.46
LogP ≤ 511.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate with MolForge

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Related Compounds

[(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate
CID 58966089
3-[2-(4-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 43532423
ethyl 3-acetyloxy-3-(3-methoxyphenyl)-2-phenylpropanoate
CID 139713811
(2S)-2-(3-methoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclopropanecarbonyl]amino]acetic acid
CID 178099809
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
2-(3-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 134714258
N-benzhydryl-3-(3,5-dimethoxyphenyl)-N-methylpropanamide
CID 46546176
N-[2-(4-methoxyphenyl)sulfanyl-1-phenylethyl]acetamide
CID 15686336
4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid
CID 159319710
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
ethyl 2-(3-methoxyphenoxy)-2-phenylacetate
CID 117065644
[(4S)-4-hydroxy-4-(3-methoxyphenyl)but-2-ynyl] acetate
CID 154708366

Frequently Asked Questions

What is the IUPAC name of [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate?
The IUPAC name of [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate (CID 158683073) is [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate.
What is the SMILES notation for [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate?
The canonical SMILES for [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate is C/N=N/c1cccc(OC)c1.CC(=O)CCCCC(O)(COC(C)=O)C(=O)C(C)(C)C.COc1cc(OC)cc(C(OC(C)=O)C2(c3ccccc3)SCCCS2)c1.COc1ccc(SC(=S)N(C)OC(C)=O)cc1.
What is the InChIKey of [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate?
The InChIKey is IFJSFDHVOUZDRF-HKFVVLDPSA-N. The full InChI is InChI=1S/C21H24O4S2.C15H26O5.C11H13NO3S2.C8H10N2O/c1-15(22)25-20(16-12-18(23-2)14-19(13-16)24-3)21(26-10-7-11-27-21)17-8-5-4-6-9-17;1-11(16)8-6-7-9-15(19,10-20-12(2)17)13(18)14(3,4)5;1-8(13)15-12(2)11(16)17-10-6-4-9(14-3)5-7-10;1-9-10-7-4-3-5-8(6-7)11-2/h4-6,8-9,12-14,20H,7,10-11H2,1-3H3;19H,6-10H2,1-5H3;4-7H,1-3H3;3-6H,1-2H3/b;;;10-9+.
What are the key properties of [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate?
[(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate has a molecular weight of 1112.46 g/mol, XLogP of 11.97, 18 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dimethoxyphenyl)-(2-phenyl-1,3-dithian-2-yl)methyl] acetate;[2-(2,2-dimethylpropanoyl)-2-hydroxy-7-oxooctyl] acetate;(3-methoxyphenyl)-methyldiazene;[(4-methoxyphenyl)sulfanylcarbothioyl-methylamino] acetate is sourced from PubChem (CID 158683073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).