4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide

C13H16O4S2 — CID 117184468

IUPAC4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
SMILESCc1cccc2c1C(CS(=O)(=O)C(C)C)=CS2(=O)=O
InChIInChI=1S/C13H16O4S2/c1-9(2)18(14,15)7-11-8-19(16,17)12-6-4-5-10(3)13(11)12/h4-6,8-9H,7H2,1-3H3
InChIKeyVGAQNHGUZXLIOB-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.95
Rot. Bonds3

About 4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide

4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide (PubChem CID 117184468) has the molecular formula C13H16O4S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
PubChem CID117184468
Molecular FormulaC13H16O4S2
Molecular Weight300.40 g/mol
Exact Mass300.05
IUPAC Name4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
SMILESCc1cccc2c1C(CS(=O)(=O)C(C)C)=CS2(=O)=O
InChIInChI=1S/C13H16O4S2/c1-9(2)18(14,15)7-11-8-19(16,17)12-6-4-5-10(3)13(11)12/h4-6,8-9H,7H2,1-3H3
InChIKeyVGAQNHGUZXLIOB-UHFFFAOYSA-N
XLogP1.95
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine
CID 117177850
2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117119387
N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine
CID 117184485
1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117119383
4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
CID 117170629
4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170717
3-(4-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117119514
3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117194969
[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol
CID 117170557
[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]methanamine
CID 117119357
2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117119437
2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde
CID 117194808

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide (CID 117184468) is 4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide is Cc1cccc2c1C(CS(=O)(=O)C(C)C)=CS2(=O)=O.
What is the InChIKey of 4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is VGAQNHGUZXLIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S2/c1-9(2)18(14,15)7-11-8-19(16,17)12-6-4-5-10(3)13(11)12/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide?
4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 300.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117184468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).