benzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen

C43H46N2OS2 — CID 160942022

IUPACbenzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen
SMILESCC.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2o1.Cc1csc2ccccc12.Cc1nc2ccccc2s1.[H][H].c1ccccc1
InChIInChI=1S/C9H9N.C9H8O.C9H8S.C8H7NS.C6H6.C2H6.H2/c2*1-7-6-8-4-2-3-5-9(8)10-7;1-7-6-10-9-5-3-2-4-8(7)9;1-6-9-7-4-2-3-5-8(7)10-6;1-2-4-6-5-3-1;1-2;/h2-6,10H,1H3;2*2-6H,1H3;2-5H,1H3;1-6H;1-2H3;1H
InChIKeySUPZRJHCBYHOKV-UHFFFAOYSA-N
MW670.99 g/mol
LogP13.99
Rot. Bonds

About benzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen

benzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen (PubChem CID 160942022) has the molecular formula C43H46N2OS2 and a molecular weight of 670.99 g/mol. Its IUPAC name is benzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen.

Molecular Properties

Compound Namebenzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen
PubChem CID160942022
Molecular FormulaC43H46N2OS2
Molecular Weight670.99 g/mol
Exact Mass670.31
IUPAC Namebenzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen
SMILESCC.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2o1.Cc1csc2ccccc12.Cc1nc2ccccc2s1.[H][H].c1ccccc1
InChIInChI=1S/C9H9N.C9H8O.C9H8S.C8H7NS.C6H6.C2H6.H2/c2*1-7-6-8-4-2-3-5-9(8)10-7;1-7-6-10-9-5-3-2-4-8(7)9;1-6-9-7-4-2-3-5-8(7)10-6;1-2-4-6-5-3-1;1-2;/h2-6,10H,1H3;2*2-6H,1H3;2-5H,1H3;1-6H;1-2H3;1H
InChIKeySUPZRJHCBYHOKV-UHFFFAOYSA-N
XLogP13.99
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.99
LogP ≤ 513.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

benzene;2-methyl-1H-indole
CID 158804583
2-methyl-1H-indole;hydrofluoride
CID 163912177
(E)-but-2-ene;ethane;2-methyl-1-benzofuran
CID 143997020
bromomethylbenzene;2-methyl-1,3-benzothiazole
CID 161475855
ethane;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1-benzothiophene;3-methyl-1-benzothiophene;2-methyl-3,4-dihydroisoquinolin-1-one;1-methyl-3H-indol-2-one;2-methylisoindole-1,3-dione;2-methyl-3H-isoindol-1-one
CID 157294284
2-methyl-1H-indole;oxalic acid
CID 161360574
1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline
CID 157147527
dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole
CID 68800497
1,3-benzothiazol-2-amine;2-methyl-1,3-benzothiazole
CID 161214850
2-methyl-1,3-benzothiazole;urea
CID 161197769
2-chloro-1,3-benzothiazole;5-chloro-2-methyl-1,3-benzothiazole
CID 23179407
6-(1H-benzimidazol-2-yl)-2-methyl-1,3-benzothiazole
CID 171981650

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen?
The IUPAC name of benzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen (CID 160942022) is benzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen.
What is the SMILES notation for benzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen?
The canonical SMILES for benzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen is CC.Cc1cc2ccccc2[nH]1.Cc1cc2ccccc2o1.Cc1csc2ccccc12.Cc1nc2ccccc2s1.[H][H].c1ccccc1.
What is the InChIKey of benzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen?
The InChIKey is SUPZRJHCBYHOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C9H8O.C9H8S.C8H7NS.C6H6.C2H6.H2/c2*1-7-6-8-4-2-3-5-9(8)10-7;1-7-6-10-9-5-3-2-4-8(7)9;1-6-9-7-4-2-3-5-8(7)10-6;1-2-4-6-5-3-1;1-2;/h2-6,10H,1H3;2*2-6H,1H3;2-5H,1H3;1-6H;1-2H3;1H.
What are the key properties of benzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen?
benzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen has a molecular weight of 670.99 g/mol, XLogP of 13.99, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1H-indole;molecular hydrogen is sourced from PubChem (CID 160942022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).