4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one

C12H18ClNOS — CID 116557955

IUPAC4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one
SMILESCC(C)(C)NCCC(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C12H18ClNOS/c1-12(2,3)14-7-6-9(15)8-10-4-5-11(13)16-10/h4-5,14H,6-8H2,1-3H3
InChIKeyOYGZAEIULAJAQA-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.29
Rot. Bonds5

About 4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one

4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one (PubChem CID 116557955) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one
PubChem CID116557955
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one
SMILESCC(C)(C)NCCC(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C12H18ClNOS/c1-12(2,3)14-7-6-9(15)8-10-4-5-11(13)16-10/h4-5,14H,6-8H2,1-3H3
InChIKeyOYGZAEIULAJAQA-UHFFFAOYSA-N
XLogP3.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chlorothiophen-2-yl)-4-(cyclopropylamino)butan-2-one
CID 116559351
1-(5-chlorothiophen-2-yl)tridecan-2-one
CID 114967561
1-(5-chlorothiophen-2-yl)-4-pyridin-4-ylbutan-2-one
CID 105088928
1-(5-chlorothiophen-2-yl)-3-phenylpropan-2-one
CID 62622059
3-amino-1-(5-chlorothiophen-2-yl)-4,4-dimethylpentan-2-one
CID 116611485
4-(tert-butylamino)-1-(4-methyl-1,3-thiazol-2-yl)butan-2-one
CID 116558009
1-(5-chlorothiophen-2-yl)-3-(2-methylpropylsulfanyl)propan-2-one
CID 65138405
1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone
CID 65402113
1-(3-chlorothiophen-2-yl)-2-(5-chlorothiophen-2-yl)ethanone
CID 114967489
4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one
CID 105411896
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2,3-trimethylbutanamide
CID 114140578
2-(5-chlorothiophen-2-yl)-N-(2-methylpropyl)acetamide
CID 110767654

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one?
The IUPAC name of 4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one (CID 116557955) is 4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one.
What is the SMILES notation for 4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one?
The canonical SMILES for 4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one is CC(C)(C)NCCC(=O)Cc1ccc(Cl)s1.
What is the InChIKey of 4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one?
The InChIKey is OYGZAEIULAJAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-12(2,3)14-7-6-9(15)8-10-4-5-11(13)16-10/h4-5,14H,6-8H2,1-3H3.
What are the key properties of 4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one?
4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one has a molecular weight of 259.80 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-1-(5-chlorothiophen-2-yl)butan-2-one is sourced from PubChem (CID 116557955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).