S-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate

C70H67FN6O9S6 — CID 157373436

IUPACS-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate
SMILESCSC(=O)C(c1ccccc1)c1ccccc1.CSC(=O)Cc1c[nH]c2ccccc12.CSC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CSC(=O)c1ccc(-c2ccc(C)cc2)cc1.CSC(=O)c1ccc(-c2ccc(F)cc2)cc1.CSC(=O)c1ccno1
InChIInChI=1S/2C15H14OS.C14H11FOS.C11H11NOS.C10H12N4O3S.C5H5NO2S/c1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17-2;1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11;1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10;1-12-8-7(9(16)13(2)10(12)17)14(5-11-8)4-6(15)18-3;1-9-5(7)4-2-3-6-8-4/h3-10H,1-2H3;2-11,14H,1H3;2-9H,1H3;2-5,7,12H,6H2,1H3;5H,4H2,1-3H3;2-3H,1H3
InChIKeyBKANYBICHIUOAF-UHFFFAOYSA-N
MW1347.74 g/mol
LogP14.97
Rot. Bonds12

About S-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate

S-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate (PubChem CID 157373436) has the molecular formula C70H67FN6O9S6 and a molecular weight of 1347.74 g/mol. Its IUPAC name is S-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate.

Molecular Properties

Compound NameS-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate
PubChem CID157373436
Molecular FormulaC70H67FN6O9S6
Molecular Weight1347.74 g/mol
Exact Mass1346.33
IUPAC NameS-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate
SMILESCSC(=O)C(c1ccccc1)c1ccccc1.CSC(=O)Cc1c[nH]c2ccccc12.CSC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CSC(=O)c1ccc(-c2ccc(C)cc2)cc1.CSC(=O)c1ccc(-c2ccc(F)cc2)cc1.CSC(=O)c1ccno1
InChIInChI=1S/2C15H14OS.C14H11FOS.C11H11NOS.C10H12N4O3S.C5H5NO2S/c1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17-2;1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11;1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10;1-12-8-7(9(16)13(2)10(12)17)14(5-11-8)4-6(15)18-3;1-9-5(7)4-2-3-6-8-4/h3-10H,1-2H3;2-11,14H,1H3;2-9H,1H3;2-5,7,12H,6H2,1H3;5H,4H2,1-3H3;2-3H,1H3
InChIKeyBKANYBICHIUOAF-UHFFFAOYSA-N
XLogP14.97
TPSA206.06 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.74
LogP ≤ 514.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze S-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate with MolForge

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Related Compounds

4-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1,2-oxazole-5-carboxamide;3-methyl-N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-pyrrole-2-carboxamide;N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1H-imidazole-5-carboxamide;N-[1-[(4-methylphenyl)methyl]indol-3-yl]-1,2-oxazole-5-carboxamide
CID 157423883

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate?
The IUPAC name of S-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate (CID 157373436) is S-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate.
What is the SMILES notation for S-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate?
The canonical SMILES for S-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate is CSC(=O)C(c1ccccc1)c1ccccc1.CSC(=O)Cc1c[nH]c2ccccc12.CSC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.CSC(=O)c1ccc(-c2ccc(C)cc2)cc1.CSC(=O)c1ccc(-c2ccc(F)cc2)cc1.CSC(=O)c1ccno1.
What is the InChIKey of S-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate?
The InChIKey is BKANYBICHIUOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14OS.C14H11FOS.C11H11NOS.C10H12N4O3S.C5H5NO2S/c1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17-2;1-17-15(16)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-17-14(16)12-4-2-10(3-5-12)11-6-8-13(15)9-7-11;1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10;1-12-8-7(9(16)13(2)10(12)17)14(5-11-8)4-6(15)18-3;1-9-5(7)4-2-3-6-8-4/h3-10H,1-2H3;2-11,14H,1H3;2-9H,1H3;2-5,7,12H,6H2,1H3;5H,4H2,1-3H3;2-3H,1H3.
What are the key properties of S-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate?
S-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate has a molecular weight of 1347.74 g/mol, XLogP of 14.97, 12 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate;S-methyl 2,2-diphenylethanethioate;S-methyl 4-(4-fluorophenyl)benzenecarbothioate;S-methyl 2-(1H-indol-3-yl)ethanethioate;S-methyl 4-(4-methylphenyl)benzenecarbothioate;S-methyl 1,2-oxazole-5-carbothioate is sourced from PubChem (CID 157373436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).