methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene

C78H86O13S6 — CID 158336393

IUPACmethane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene
SMILESC.C.COC(=O)C1=Cc2cc(C)ccc2SC1.COC(=O)C1=Cc2cc(C)ccc2SC1.COC(=O)C1CSc2ccc(C)cc2C1=O.COC(=O)C1CSc2ccc(C)cc2C1O.Cc1ccc(C)cc1.Cc1ccc2c(c1)C(=O)CS2.Cc1ccc2c(c1)C=C(C(=O)O)CS2
InChIInChI=1S/C12H14O3S.C12H12O3S.2C12H12O2S.C11H10O2S.C9H8OS.C8H10.2CH4/c2*1-7-3-4-10-8(5-7)11(13)9(6-16-10)12(14)15-2;2*1-8-3-4-11-9(5-8)6-10(7-15-11)12(13)14-2;1-7-2-3-10-8(4-7)5-9(6-14-10)11(12)13;1-6-2-3-9-7(4-6)8(10)5-11-9;1-7-3-5-8(2)6-4-7;;/h3-5,9,11,13H,6H2,1-2H3;3-5,9H,6H2,1-2H3;2*3-6H,7H2,1-2H3;2-5H,6H2,1H3,(H,12,13);2-4H,5H2,1H3;3-6H,1-2H3;2*1H4
InChIKeyGQQCMLNNECHCEX-UHFFFAOYSA-N
MW1423.93 g/mol
LogP17.74
Rot. Bonds5

About methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene

methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene (PubChem CID 158336393) has the molecular formula C78H86O13S6 and a molecular weight of 1423.93 g/mol. Its IUPAC name is methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene.

Molecular Properties

Compound Namemethane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene
PubChem CID158336393
Molecular FormulaC78H86O13S6
Molecular Weight1423.93 g/mol
Exact Mass1422.44
IUPAC Namemethane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene
SMILESC.C.COC(=O)C1=Cc2cc(C)ccc2SC1.COC(=O)C1=Cc2cc(C)ccc2SC1.COC(=O)C1CSc2ccc(C)cc2C1=O.COC(=O)C1CSc2ccc(C)cc2C1O.Cc1ccc(C)cc1.Cc1ccc2c(c1)C(=O)CS2.Cc1ccc2c(c1)C=C(C(=O)O)CS2
InChIInChI=1S/C12H14O3S.C12H12O3S.2C12H12O2S.C11H10O2S.C9H8OS.C8H10.2CH4/c2*1-7-3-4-10-8(5-7)11(13)9(6-16-10)12(14)15-2;2*1-8-3-4-11-9(5-8)6-10(7-15-11)12(13)14-2;1-7-2-3-10-8(4-7)5-9(6-14-10)11(12)13;1-6-2-3-9-7(4-6)8(10)5-11-9;1-7-3-5-8(2)6-4-7;;/h3-5,9,11,13H,6H2,1-2H3;3-5,9H,6H2,1-2H3;2*3-6H,7H2,1-2H3;2-5H,6H2,1H3,(H,12,13);2-4H,5H2,1H3;3-6H,1-2H3;2*1H4
InChIKeyGQQCMLNNECHCEX-UHFFFAOYSA-N
XLogP17.74
TPSA196.87 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.93
LogP ≤ 517.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene?
The IUPAC name of methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene (CID 158336393) is methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene.
What is the SMILES notation for methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene?
The canonical SMILES for methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene is C.C.COC(=O)C1=Cc2cc(C)ccc2SC1.COC(=O)C1=Cc2cc(C)ccc2SC1.COC(=O)C1CSc2ccc(C)cc2C1=O.COC(=O)C1CSc2ccc(C)cc2C1O.Cc1ccc(C)cc1.Cc1ccc2c(c1)C(=O)CS2.Cc1ccc2c(c1)C=C(C(=O)O)CS2.
What is the InChIKey of methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene?
The InChIKey is GQQCMLNNECHCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S.C12H12O3S.2C12H12O2S.C11H10O2S.C9H8OS.C8H10.2CH4/c2*1-7-3-4-10-8(5-7)11(13)9(6-16-10)12(14)15-2;2*1-8-3-4-11-9(5-8)6-10(7-15-11)12(13)14-2;1-7-2-3-10-8(4-7)5-9(6-14-10)11(12)13;1-6-2-3-9-7(4-6)8(10)5-11-9;1-7-3-5-8(2)6-4-7;;/h3-5,9,11,13H,6H2,1-2H3;3-5,9H,6H2,1-2H3;2*3-6H,7H2,1-2H3;2-5H,6H2,1H3,(H,12,13);2-4H,5H2,1H3;3-6H,1-2H3;2*1H4.
What are the key properties of methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene?
methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene has a molecular weight of 1423.93 g/mol, XLogP of 17.74, 5 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-methyl-1-benzothiophen-3-one;methyl 4-hydroxy-6-methyl-3,4-dihydro-2H-thiochromene-3-carboxylate;methyl 6-methyl-4-oxo-2,3-dihydrothiochromene-3-carboxylate;bis(methyl 6-methyl-2H-thiochromene-3-carboxylate);6-methyl-2H-thiochromene-3-carboxylic acid;1,4-xylene is sourced from PubChem (CID 158336393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).