3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one

C9H12N2OS — CID 82095710

IUPAC3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one
SMILESCC(=O)C(C)Sc1ccc(N)nc1
InChIInChI=1S/C9H12N2OS/c1-6(12)7(2)13-8-3-4-9(10)11-5-8/h3-5,7H,1-2H3,(H2,10,11)
InChIKeyHDEWZCYTPKZOFY-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.73
Rot. Bonds3

About 3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one

3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one (PubChem CID 82095710) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one
PubChem CID82095710
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one
SMILESCC(=O)C(C)Sc1ccc(N)nc1
InChIInChI=1S/C9H12N2OS/c1-6(12)7(2)13-8-3-4-9(10)11-5-8/h3-5,7H,1-2H3,(H2,10,11)
InChIKeyHDEWZCYTPKZOFY-UHFFFAOYSA-N
XLogP1.73
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-oxobutan-2-ylsulfanyl)benzoic acid
CID 82365754
propan-2-yl 2-[(6-amino-3-pyridinyl)sulfanyl]acetate
CID 43301597
2-[(6-amino-3-pyridinyl)sulfanyl]acetamide
CID 43302194
3-(4-methylsulfonylphenyl)sulfanylbutan-2-one
CID 62403648
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 43302053
3-(4-propanoylphenyl)sulfanylbutan-2-one
CID 82164508
5-(dimethylaminosulfanyl)pyridin-2-amine
CID 178149663
2-(3-oxobutan-2-ylsulfanyl)pyrimidine-5-carbonitrile
CID 3767962
2-[[2-[(6-amino-3-pyridinyl)sulfanyl]acetyl]-ethylamino]-N-propan-2-ylacetamide
CID 43301773
5-(4-methylpentylsulfanyl)pyridin-2-amine
CID 83158550
2-[(6-amino-3-pyridinyl)sulfanyl]-N-ethyl-N-methylacetamide
CID 43309763
5-(ethoxymethylsulfanyl)pyridin-2-amine
CID 65369754

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one?
The IUPAC name of 3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one (CID 82095710) is 3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one.
What is the SMILES notation for 3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one?
The canonical SMILES for 3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one is CC(=O)C(C)Sc1ccc(N)nc1.
What is the InChIKey of 3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one?
The InChIKey is HDEWZCYTPKZOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-6(12)7(2)13-8-3-4-9(10)11-5-8/h3-5,7H,1-2H3,(H2,10,11).
What are the key properties of 3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one?
3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one has a molecular weight of 196.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-3-pyridinyl)sulfanyl]butan-2-one is sourced from PubChem (CID 82095710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).