1-(3-methylbutyl)-2-benzothiophene 2-oxide

C13H16OS — CID 141268815

IUPAC1-(3-methylbutyl)-2-benzothiophene 2-oxide
SMILESCC(C)CCC1=c2ccccc2=CS1=O
InChIInChI=1S/C13H16OS/c1-10(2)7-8-13-12-6-4-3-5-11(12)9-15(13)14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJSASKCDNNWXYSG-UHFFFAOYSA-N
MW220.34 g/mol
LogP1.73
Rot. Bonds3

About 1-(3-methylbutyl)-2-benzothiophene 2-oxide

1-(3-methylbutyl)-2-benzothiophene 2-oxide (PubChem CID 141268815) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-benzothiophene 2-oxide.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-benzothiophene 2-oxide
PubChem CID141268815
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name1-(3-methylbutyl)-2-benzothiophene 2-oxide
SMILESCC(C)CCC1=c2ccccc2=CS1=O
InChIInChI=1S/C13H16OS/c1-10(2)7-8-13-12-6-4-3-5-11(12)9-15(13)14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJSASKCDNNWXYSG-UHFFFAOYSA-N
XLogP1.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3aR,7aR)-3a,7a-dihydro-1-benzothiophene 1-oxide
CID 13511336
(1R,4S)-2-methylsulfinylbicyclo[2.2.1]hepta-2,5-diene
CID 15506619
3a,7a-Dihydro-1-benzothiophene 1-oxide
CID 13511335
1-[(E)-4-methylsulfinylbut-1-enyl]cyclohexene
CID 20320907
2,4,6-Trimethyl-1-methylsulfonylcyclohexa-1,3-diene
CID 21023525
1,9a-Dihydrobenzo[f][2]benzothiole 2-oxide
CID 22660386
1-(4-Methylsulfinylbut-1-enyl)cyclohexene
CID 54268113
3-Methyl-3a,7a-dihydro-1-benzothiophene
CID 57901486
Potassium 1-(methanidylsulfinylmethyl)-3-(2-methylpropyl)benzene-6-ide
CID 58686593
6-Tert-butyl-3a,7a-dihydro-1-benzothiophene 1,1-dioxide
CID 59008537
5-(2-methylpropyl)-6-propan-2-yl-2H-thiopyran
CID 59139345
2,7a-Dihydro-1-benzothiophene 1-oxide
CID 67366195

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-benzothiophene 2-oxide?
The IUPAC name of 1-(3-methylbutyl)-2-benzothiophene 2-oxide (CID 141268815) is 1-(3-methylbutyl)-2-benzothiophene 2-oxide.
What is the SMILES notation for 1-(3-methylbutyl)-2-benzothiophene 2-oxide?
The canonical SMILES for 1-(3-methylbutyl)-2-benzothiophene 2-oxide is CC(C)CCC1=c2ccccc2=CS1=O.
What is the InChIKey of 1-(3-methylbutyl)-2-benzothiophene 2-oxide?
The InChIKey is JSASKCDNNWXYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-10(2)7-8-13-12-6-4-3-5-11(12)9-15(13)14/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-2-benzothiophene 2-oxide?
1-(3-methylbutyl)-2-benzothiophene 2-oxide has a molecular weight of 220.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-benzothiophene 2-oxide is sourced from PubChem (CID 141268815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).