3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene

C60H54N4O3S3 — CID 158014647

IUPAC3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene
SMILESCC1C=Cc2ccccc21.Cc1coc2ccccc12.Cc1csc2ccccc12.Cc1noc2ccccc12.Cc1nsc2ccccc12.Cc1onc2ccccc12.Cc1snc2ccccc12
InChIInChI=1S/C10H10.C9H8O.C9H8S.2C8H7NO.2C8H7NS/c1-8-6-7-9-4-2-3-5-10(8)9;2*1-7-6-10-9-5-3-2-4-8(7)9;1-6-7-4-2-3-5-8(7)9-10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-6-7-4-2-3-5-8(7)9-10-6;1-6-7-4-2-3-5-8(7)10-9-6/h2-8H,1H3;2*2-6H,1H3;4*2-5H,1H3
InChIKeyFFHRAOBNWSJBRL-UHFFFAOYSA-N
MW975.32 g/mol
LogP18.25
Rot. Bonds

About 3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene

3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene (PubChem CID 158014647) has the molecular formula C60H54N4O3S3 and a molecular weight of 975.32 g/mol. Its IUPAC name is 3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene.

Molecular Properties

Compound Name3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene
PubChem CID158014647
Molecular FormulaC60H54N4O3S3
Molecular Weight975.32 g/mol
Exact Mass974.34
IUPAC Name3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene
SMILESCC1C=Cc2ccccc21.Cc1coc2ccccc12.Cc1csc2ccccc12.Cc1noc2ccccc12.Cc1nsc2ccccc12.Cc1onc2ccccc12.Cc1snc2ccccc12
InChIInChI=1S/C10H10.C9H8O.C9H8S.2C8H7NO.2C8H7NS/c1-8-6-7-9-4-2-3-5-10(8)9;2*1-7-6-10-9-5-3-2-4-8(7)9;1-6-7-4-2-3-5-8(7)9-10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-6-7-4-2-3-5-8(7)9-10-6;1-6-7-4-2-3-5-8(7)10-9-6/h2-8H,1H3;2*2-6H,1H3;4*2-5H,1H3
InChIKeyFFHRAOBNWSJBRL-UHFFFAOYSA-N
XLogP18.25
TPSA90.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.32
LogP ≤ 518.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene?
The IUPAC name of 3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene (CID 158014647) is 3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene.
What is the SMILES notation for 3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene?
The canonical SMILES for 3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene is CC1C=Cc2ccccc21.Cc1coc2ccccc12.Cc1csc2ccccc12.Cc1noc2ccccc12.Cc1nsc2ccccc12.Cc1onc2ccccc12.Cc1snc2ccccc12.
What is the InChIKey of 3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene?
The InChIKey is FFHRAOBNWSJBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C9H8O.C9H8S.2C8H7NO.2C8H7NS/c1-8-6-7-9-4-2-3-5-10(8)9;2*1-7-6-10-9-5-3-2-4-8(7)9;1-6-7-4-2-3-5-8(7)9-10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-6-7-4-2-3-5-8(7)9-10-6;1-6-7-4-2-3-5-8(7)10-9-6/h2-8H,1H3;2*2-6H,1H3;4*2-5H,1H3.
What are the key properties of 3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene?
3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene has a molecular weight of 975.32 g/mol, XLogP of 18.25, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-benzofuran;3-methyl-1,2-benzothiazole;3-methyl-2,1-benzothiazole;3-methyl-1-benzothiophene;3-methyl-1,2-benzoxazole;3-methyl-2,1-benzoxazole;1-methyl-1H-indene is sourced from PubChem (CID 158014647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).