1-benzothiophen-3-yl(oxolan-2-yl)methanone

C13H12O2S — CID 43161875

IUPAC1-benzothiophen-3-yl(oxolan-2-yl)methanone
SMILESO=C(c1csc2ccccc12)C1CCCO1
InChIInChI=1S/C13H12O2S/c14-13(11-5-3-7-15-11)10-8-16-12-6-2-1-4-9(10)12/h1-2,4,6,8,11H,3,5,7H2
InChIKeyJXCUNKRZHUTHTA-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.26
Rot. Bonds2

About 1-benzothiophen-3-yl(oxolan-2-yl)methanone

1-benzothiophen-3-yl(oxolan-2-yl)methanone (PubChem CID 43161875) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-benzothiophen-3-yl(oxolan-2-yl)methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl(oxolan-2-yl)methanone
PubChem CID43161875
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name1-benzothiophen-3-yl(oxolan-2-yl)methanone
SMILESO=C(c1csc2ccccc12)C1CCCO1
InChIInChI=1S/C13H12O2S/c14-13(11-5-3-7-15-11)10-8-16-12-6-2-1-4-9(10)12/h1-2,4,6,8,11H,3,5,7H2
InChIKeyJXCUNKRZHUTHTA-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzothiophen-3-yl(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783963
1-benzothiophen-3-yl-(2,2-dimethylcyclopentyl)methanone
CID 107176367
1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27518162
(4-bromothiophen-3-yl)-(oxolan-2-yl)methanone
CID 79596386
1-(1-benzothiophen-3-yl)-5-bromopentan-1-one
CID 146011096
1-benzothiophen-3-yl-(2-cyclobutylphenyl)methanone
CID 115813663
2-(1-benzothiophene-3-carbonyl)-4-methylcyclopentane-1-carboxylic acid
CID 114391837
4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
CID 510857
N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide
CID 79688085
(3,4-dibromothiophen-2-yl)-(oxolan-2-yl)methanone
CID 79602229
(3-bromo-2-fluorophenyl)-[(2S)-oxolan-2-yl]methanone
CID 138750762
N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]-1-benzothiophene-3-carboxamide
CID 122152007

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl(oxolan-2-yl)methanone?
The IUPAC name of 1-benzothiophen-3-yl(oxolan-2-yl)methanone (CID 43161875) is 1-benzothiophen-3-yl(oxolan-2-yl)methanone.
What is the SMILES notation for 1-benzothiophen-3-yl(oxolan-2-yl)methanone?
The canonical SMILES for 1-benzothiophen-3-yl(oxolan-2-yl)methanone is O=C(c1csc2ccccc12)C1CCCO1.
What is the InChIKey of 1-benzothiophen-3-yl(oxolan-2-yl)methanone?
The InChIKey is JXCUNKRZHUTHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c14-13(11-5-3-7-15-11)10-8-16-12-6-2-1-4-9(10)12/h1-2,4,6,8,11H,3,5,7H2.
What are the key properties of 1-benzothiophen-3-yl(oxolan-2-yl)methanone?
1-benzothiophen-3-yl(oxolan-2-yl)methanone has a molecular weight of 232.30 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl(oxolan-2-yl)methanone is sourced from PubChem (CID 43161875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).