3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene

C17H22OS — CID 69482888

IUPAC3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene
SMILESCOc1ccc2c(C3CCCCCC3)c(C)sc2c1
InChIInChI=1S/C17H22OS/c1-12-17(13-7-5-3-4-6-8-13)15-10-9-14(18-2)11-16(15)19-12/h9-11,13H,3-8H2,1-2H3
InChIKeyDGBKNAYBAXHNOQ-UHFFFAOYSA-N
MW274.43 g/mol
LogP5.66
Rot. Bonds2

About 3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene

3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene (PubChem CID 69482888) has the molecular formula C17H22OS and a molecular weight of 274.43 g/mol. Its IUPAC name is 3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene
PubChem CID69482888
Molecular FormulaC17H22OS
Molecular Weight274.43 g/mol
Exact Mass274.14
IUPAC Name3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene
SMILESCOc1ccc2c(C3CCCCCC3)c(C)sc2c1
InChIInChI=1S/C17H22OS/c1-12-17(13-7-5-3-4-6-8-13)15-10-9-14(18-2)11-16(15)19-12/h9-11,13H,3-8H2,1-2H3
InChIKeyDGBKNAYBAXHNOQ-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.43
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene?
The IUPAC name of 3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene (CID 69482888) is 3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene.
What is the SMILES notation for 3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene?
The canonical SMILES for 3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene is COc1ccc2c(C3CCCCCC3)c(C)sc2c1.
What is the InChIKey of 3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene?
The InChIKey is DGBKNAYBAXHNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22OS/c1-12-17(13-7-5-3-4-6-8-13)15-10-9-14(18-2)11-16(15)19-12/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene?
3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene has a molecular weight of 274.43 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-6-methoxy-2-methyl-1-benzothiophene is sourced from PubChem (CID 69482888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).