1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone

C11H15ClN2OS — CID 65133698

IUPAC1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone
SMILESCC(C)(C)SCC(=O)c1cc(Cl)cnc1N
InChIInChI=1S/C11H15ClN2OS/c1-11(2,3)16-6-9(15)8-4-7(12)5-14-10(8)13/h4-5H,6H2,1-3H3,(H2,13,14)
InChIKeyMTIXTKZZWOMJGH-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.03
Rot. Bonds3

About 1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone

1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone (PubChem CID 65133698) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone.

Molecular Properties

Compound Name1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone
PubChem CID65133698
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone
SMILESCC(C)(C)SCC(=O)c1cc(Cl)cnc1N
InChIInChI=1S/C11H15ClN2OS/c1-11(2,3)16-6-9(15)8-4-7(12)5-14-10(8)13/h4-5H,6H2,1-3H3,(H2,13,14)
InChIKeyMTIXTKZZWOMJGH-UHFFFAOYSA-N
XLogP3.03
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-amino-5-chloro-3-pyridinyl)-2-ethylsulfanylethanone
CID 65131200
1-(2-amino-5-chloro-3-pyridinyl)-2-cyclopentylsulfanylethanone
CID 65138738
4-amino-1-(2-amino-5-chloro-3-pyridinyl)butan-1-one
CID 116553290
1-(2-amino-5-chloro-3-pyridinyl)-2-(dimethylamino)-2-methylbutan-1-one
CID 79062827
7-amino-1-(2-amino-5-chloro-3-pyridinyl)heptan-1-one
CID 116551499
1-(2-amino-5-chloro-3-pyridinyl)-2-chloro-2,2-difluoroethanone
CID 112574914
1-(2-amino-5-chloro-3-pyridinyl)-2-methylprop-2-en-1-one
CID 103446437
1-(2-amino-5-chloro-3-pyridinyl)-2-(4-aminophenyl)-2-methylpropan-1-one
CID 116598749
1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one
CID 103455576
1-(2-amino-5-chloro-3-pyridinyl)-2-(cyclopropylmethylamino)ethanone
CID 116557644
1-(2-amino-5-chloro-3-pyridinyl)-2-ethoxy-2-ethylbutan-1-one
CID 116747324
1-(2-amino-5-methyl-3-pyridinyl)-2-(2-chlorophenyl)sulfanylethanone
CID 66139550

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone?
The IUPAC name of 1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone (CID 65133698) is 1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone.
What is the SMILES notation for 1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone?
The canonical SMILES for 1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone is CC(C)(C)SCC(=O)c1cc(Cl)cnc1N.
What is the InChIKey of 1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone?
The InChIKey is MTIXTKZZWOMJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-11(2,3)16-6-9(15)8-4-7(12)5-14-10(8)13/h4-5H,6H2,1-3H3,(H2,13,14).
What are the key properties of 1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone?
1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone has a molecular weight of 258.77 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone is sourced from PubChem (CID 65133698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).