5-methyl-1-benzothiophene 1,1-dioxide

C9H8O2S — CID 14919037

IUPAC5-methyl-1-benzothiophene 1,1-dioxide
SMILESCc1ccc2c(c1)C=CS2(=O)=O
InChIInChI=1S/C9H8O2S/c1-7-2-3-9-8(6-7)4-5-12(9,10)11/h2-6H,1H3
InChIKeyRPLDGRKYEITQNQ-UHFFFAOYSA-N
MW180.23 g/mol
LogP1.75
Rot. Bonds

About 5-methyl-1-benzothiophene 1,1-dioxide

5-methyl-1-benzothiophene 1,1-dioxide (PubChem CID 14919037) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is 5-methyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-methyl-1-benzothiophene 1,1-dioxide
PubChem CID14919037
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Name5-methyl-1-benzothiophene 1,1-dioxide
SMILESCc1ccc2c(c1)C=CS2(=O)=O
InChIInChI=1S/C9H8O2S/c1-7-2-3-9-8(6-7)4-5-12(9,10)11/h2-6H,1H3
InChIKeyRPLDGRKYEITQNQ-UHFFFAOYSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-methyl-1-benzothiophene 1,1-dioxide (CID 14919037) is 5-methyl-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-methyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-methyl-1-benzothiophene 1,1-dioxide is Cc1ccc2c(c1)C=CS2(=O)=O.
What is the InChIKey of 5-methyl-1-benzothiophene 1,1-dioxide?
The InChIKey is RPLDGRKYEITQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S/c1-7-2-3-9-8(6-7)4-5-12(9,10)11/h2-6H,1H3.
What are the key properties of 5-methyl-1-benzothiophene 1,1-dioxide?
5-methyl-1-benzothiophene 1,1-dioxide has a molecular weight of 180.23 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 14919037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).