6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene

C13H16O2S2 — CID 117185600

IUPAC6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene
SMILESCc1ccc2c(CS(=O)(=O)C(C)C)csc2c1
InChIInChI=1S/C13H16O2S2/c1-9(2)17(14,15)8-11-7-16-13-6-10(3)4-5-12(11)13/h4-7,9H,8H2,1-3H3
InChIKeyTZEFLBPKIJHFHQ-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.53
Rot. Bonds3

About 6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene

6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene (PubChem CID 117185600) has the molecular formula C13H16O2S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene.

Molecular Properties

Compound Name6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene
PubChem CID117185600
Molecular FormulaC13H16O2S2
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Name6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene
SMILESCc1ccc2c(CS(=O)(=O)C(C)C)csc2c1
InChIInChI=1S/C13H16O2S2/c1-9(2)17(14,15)8-11-7-16-13-6-10(3)4-5-12(11)13/h4-7,9H,8H2,1-3H3
InChIKeyTZEFLBPKIJHFHQ-UHFFFAOYSA-N
XLogP3.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine
CID 117178065
3-ethyl-6-methyl-1-benzothiophene
CID 142026591
5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene
CID 117185057
methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
CID 58828756
3-(6-methyl-1-benzothiophen-3-yl)propanoic acid
CID 57310358
N-[(6-methyl-1-benzothiophen-3-yl)methyl]ethanamine
CID 117185619
3-(ethylsulfanylmethyl)-6-methyl-1-benzothiophene
CID 117185621
1-ethyl-6-methyl-3-(propan-2-ylsulfonylmethyl)indole
CID 117185731
6-methyl-1-benzothiophene-3-sulfonyl chloride
CID 116646210
3-(ethylsulfonylmethyl)-1-benzothiophen-6-amine
CID 117178064
1-[(6-methyl-1-benzothiophen-3-yl)methyl]piperidine
CID 117185593
2-(1-benzothiophen-3-ylmethylsulfonyl)-3-methylbutanoic acid
CID 105354677

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene?
The IUPAC name of 6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene (CID 117185600) is 6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene.
What is the SMILES notation for 6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene?
The canonical SMILES for 6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene is Cc1ccc2c(CS(=O)(=O)C(C)C)csc2c1.
What is the InChIKey of 6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene?
The InChIKey is TZEFLBPKIJHFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S2/c1-9(2)17(14,15)8-11-7-16-13-6-10(3)4-5-12(11)13/h4-7,9H,8H2,1-3H3.
What are the key properties of 6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene?
6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene has a molecular weight of 268.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene is sourced from PubChem (CID 117185600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).