4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one

C16H22O2S — CID 105107035

IUPAC4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
SMILESO=C(CCCC1CCCO1)C1CCCc2sccc21
InChIInChI=1S/C16H22O2S/c17-15(7-1-4-12-5-3-10-18-12)13-6-2-8-16-14(13)9-11-19-16/h9,11-13H,1-8,10H2
InChIKeyWXOOTLZTMNXTPV-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.09
Rot. Bonds5

About 4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one

4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one (PubChem CID 105107035) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one.

Molecular Properties

Compound Name4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
PubChem CID105107035
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
SMILESO=C(CCCC1CCCO1)C1CCCc2sccc21
InChIInChI=1S/C16H22O2S/c17-15(7-1-4-12-5-3-10-18-12)13-6-2-8-16-14(13)9-11-19-16/h9,11-13H,1-8,10H2
InChIKeyWXOOTLZTMNXTPV-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(oxolan-2-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one
CID 65167319
4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
CID 105106892
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
4-(oxolan-2-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)butan-1-one
CID 65408979
N-methyl-3-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propan-1-amine
CID 105156998
2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid
CID 107434042
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105113140
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105110985
5-[(2R)-oxolan-2-yl]pentanoic acid
CID 67391734
5-(oxolan-2-yl)pentanamide
CID 67128385
1-(2-aminophenyl)-4-(oxolan-2-yl)butan-1-one
CID 65166956
2-(oxolan-2-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanone
CID 63247062

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one?
The IUPAC name of 4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one (CID 105107035) is 4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one.
What is the SMILES notation for 4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one?
The canonical SMILES for 4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one is O=C(CCCC1CCCO1)C1CCCc2sccc21.
What is the InChIKey of 4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one?
The InChIKey is WXOOTLZTMNXTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c17-15(7-1-4-12-5-3-10-18-12)13-6-2-8-16-14(13)9-11-19-16/h9,11-13H,1-8,10H2.
What are the key properties of 4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one?
4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one has a molecular weight of 278.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one is sourced from PubChem (CID 105107035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).