ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one

C89H114N6O3S7 — CID 157138781

IUPACethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CN1C(=O)c2ccccc2C1=S.CN1C(=S)c2ccccc2C1=S.Cc1ccc2ccccc2c1.Cc1cccc2ccccc12.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cn1c(=S)oc2ccccc21.Cn1c(=S)sc2ccccc21
InChIInChI=1S/2C11H10.C9H7NOS.C9H7NS2.C8H7NOS.C8H7NO.C8H7NS2.C8H7NS.8C2H6.CH4/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;2*1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-9-6-4-2-3-5-7(6)10-8(9)11;1-6-9-7-4-2-3-5-8(7)10-6;1-9-6-4-2-3-5-7(6)11-8(9)10;1-6-9-7-4-2-3-5-8(7)10-6;8*1-2;/h2*2-8H,1H3;2*2-5H,1H3;2-5H,1H3;2-5H,1H3;2-5H,1H3;2-5H,1H3;8*1-2H3;1H4
InChIKeyAJYCYXOYPKXRMB-UHFFFAOYSA-N
MW1540.40 g/mol
LogP28.78
Rot. Bonds

About ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one

ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one (PubChem CID 157138781) has the molecular formula C89H114N6O3S7 and a molecular weight of 1540.40 g/mol. Its IUPAC name is ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one.

Molecular Properties

Compound Nameethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one
PubChem CID157138781
Molecular FormulaC89H114N6O3S7
Molecular Weight1540.40 g/mol
Exact Mass1538.70
IUPAC Nameethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CN1C(=O)c2ccccc2C1=S.CN1C(=S)c2ccccc2C1=S.Cc1ccc2ccccc2c1.Cc1cccc2ccccc12.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cn1c(=S)oc2ccccc21.Cn1c(=S)sc2ccccc21
InChIInChI=1S/2C11H10.C9H7NOS.C9H7NS2.C8H7NOS.C8H7NO.C8H7NS2.C8H7NS.8C2H6.CH4/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;2*1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-9-6-4-2-3-5-7(6)10-8(9)11;1-6-9-7-4-2-3-5-8(7)10-6;1-9-6-4-2-3-5-7(6)11-8(9)10;1-6-9-7-4-2-3-5-8(7)10-6;8*1-2;/h2*2-8H,1H3;2*2-5H,1H3;2-5H,1H3;2-5H,1H3;2-5H,1H3;2-5H,1H3;8*1-2H3;1H4
InChIKeyAJYCYXOYPKXRMB-UHFFFAOYSA-N
XLogP28.78
TPSA85.47 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001540.40
LogP ≤ 528.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one?
The IUPAC name of ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one (CID 157138781) is ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one.
What is the SMILES notation for ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one?
The canonical SMILES for ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one is C.CC.CC.CC.CC.CC.CC.CC.CC.CN1C(=O)c2ccccc2C1=S.CN1C(=S)c2ccccc2C1=S.Cc1ccc2ccccc2c1.Cc1cccc2ccccc12.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cn1c(=S)oc2ccccc21.Cn1c(=S)sc2ccccc21.
What is the InChIKey of ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one?
The InChIKey is AJYCYXOYPKXRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10.C9H7NOS.C9H7NS2.C8H7NOS.C8H7NO.C8H7NS2.C8H7NS.8C2H6.CH4/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;2*1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-9-6-4-2-3-5-7(6)10-8(9)11;1-6-9-7-4-2-3-5-8(7)10-6;1-9-6-4-2-3-5-7(6)11-8(9)10;1-6-9-7-4-2-3-5-8(7)10-6;8*1-2;/h2*2-8H,1H3;2*2-5H,1H3;2-5H,1H3;2-5H,1H3;2-5H,1H3;2-5H,1H3;8*1-2H3;1H4.
What are the key properties of ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one?
ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one has a molecular weight of 1540.40 g/mol, XLogP of 28.78, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;2-methyl-1,3-benzothiazole;3-methyl-1,3-benzothiazole-2-thione;2-methyl-1,3-benzoxazole;3-methyl-1,3-benzoxazole-2-thione;2-methylisoindole-1,3-dithione;1-methylnaphthalene;2-methylnaphthalene;2-methyl-3-sulfanylideneisoindol-1-one is sourced from PubChem (CID 157138781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).