3-propyl-1-benzothiophene 1,1-dioxide

C11H12O2S — CID 126543677

IUPAC3-propyl-1-benzothiophene 1,1-dioxide
SMILESCCCC1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H12O2S/c1-2-5-9-8-14(12,13)11-7-4-3-6-10(9)11/h3-4,6-8H,2,5H2,1H3
InChIKeyUCKZKKSKUNHRIN-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.61
Rot. Bonds2

About 3-propyl-1-benzothiophene 1,1-dioxide

3-propyl-1-benzothiophene 1,1-dioxide (PubChem CID 126543677) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-propyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-propyl-1-benzothiophene 1,1-dioxide
PubChem CID126543677
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name3-propyl-1-benzothiophene 1,1-dioxide
SMILESCCCC1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H12O2S/c1-2-5-9-8-14(12,13)11-7-4-3-6-10(9)11/h3-4,6-8H,2,5H2,1H3
InChIKeyUCKZKKSKUNHRIN-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170693
1,1-dioxo-3-(propan-2-yloxymethyl)thiochromen-4-one
CID 12741892
methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate
CID 22855677
4-propylthieno[2,3-b]thiophene 6,6-dioxide
CID 67912760
1,1-dioxo-1-benzothiophene-3-carbaldehyde
CID 84665316
3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170661
3-propyl-1,2-benzothiazole 1,1-dioxide
CID 135384944
1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol
CID 84701326
2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117121943
3-(1-chloro-3,3-dimethylbutan-2-yl)sulfanyl-1,1-dioxothiochromen-4-one
CID 14955843
N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine
CID 117184485
2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 84701175

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-propyl-1-benzothiophene 1,1-dioxide (CID 126543677) is 3-propyl-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-propyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-propyl-1-benzothiophene 1,1-dioxide is CCCC1=CS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-propyl-1-benzothiophene 1,1-dioxide?
The InChIKey is UCKZKKSKUNHRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-2-5-9-8-14(12,13)11-7-4-3-6-10(9)11/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 3-propyl-1-benzothiophene 1,1-dioxide?
3-propyl-1-benzothiophene 1,1-dioxide has a molecular weight of 208.28 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 126543677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).