2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone

C17H18OS3 — CID 12652370

IUPAC2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone
SMILESCCCCC1(CC(=O)c2cccs2)Sc2ccccc2S1
InChIInChI=1S/C17H18OS3/c1-2-3-10-17(12-13(18)14-9-6-11-19-14)20-15-7-4-5-8-16(15)21-17/h4-9,11H,2-3,10,12H2,1H3
InChIKeyJXSQIJQLUQJGAK-UHFFFAOYSA-N
MW334.53 g/mol
LogP6.11
Rot. Bonds6

About 2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone

2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone (PubChem CID 12652370) has the molecular formula C17H18OS3 and a molecular weight of 334.53 g/mol. Its IUPAC name is 2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone
PubChem CID12652370
Molecular FormulaC17H18OS3
Molecular Weight334.53 g/mol
Exact Mass334.05
IUPAC Name2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone
SMILESCCCCC1(CC(=O)c2cccs2)Sc2ccccc2S1
InChIInChI=1S/C17H18OS3/c1-2-3-10-17(12-13(18)14-9-6-11-19-14)20-15-7-4-5-8-16(15)21-17/h4-9,11H,2-3,10,12H2,1H3
InChIKeyJXSQIJQLUQJGAK-UHFFFAOYSA-N
XLogP6.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.53
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 26179
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4-pentoxy-1-thiophen-2-ylbutan-1-one
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3-methyl-1-thiophen-2-ylhexan-1-one
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1-thiophen-2-ylnon-3-yn-1-one
CID 10798977
4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
3-methyl-1-thiophen-2-ylpentan-1-one
CID 62621870
2-(thiophene-2-carbonyl)hexanoic acid
CID 69343472
3-propan-2-ylimino-1-thiophen-2-ylpropan-1-one
CID 91401022
1-thiophen-2-yloctadec-9-en-1-one
CID 66809162
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 154715547

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone?
The IUPAC name of 2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone (CID 12652370) is 2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone is CCCCC1(CC(=O)c2cccs2)Sc2ccccc2S1.
What is the InChIKey of 2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone?
The InChIKey is JXSQIJQLUQJGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS3/c1-2-3-10-17(12-13(18)14-9-6-11-19-14)20-15-7-4-5-8-16(15)21-17/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of 2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone?
2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone has a molecular weight of 334.53 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone is sourced from PubChem (CID 12652370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).