S-[(2-amino-3-pyridinyl)methyl] ethanethioate

C8H10N2OS — CID 71341899

IUPACS-[(2-amino-3-pyridinyl)methyl] ethanethioate
SMILESCC(=O)SCc1cccnc1N
InChIInChI=1S/C8H10N2OS/c1-6(11)12-5-7-3-2-4-10-8(7)9/h2-4H,5H2,1H3,(H2,9,10)
InChIKeyKZNJBZRFIYCXMN-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.44
Rot. Bonds2

About S-[(2-amino-3-pyridinyl)methyl] ethanethioate

S-[(2-amino-3-pyridinyl)methyl] ethanethioate (PubChem CID 71341899) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is S-[(2-amino-3-pyridinyl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(2-amino-3-pyridinyl)methyl] ethanethioate
PubChem CID71341899
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC NameS-[(2-amino-3-pyridinyl)methyl] ethanethioate
SMILESCC(=O)SCc1cccnc1N
InChIInChI=1S/C8H10N2OS/c1-6(11)12-5-7-3-2-4-10-8(7)9/h2-4H,5H2,1H3,(H2,9,10)
InChIKeyKZNJBZRFIYCXMN-UHFFFAOYSA-N
XLogP1.44
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate
CID 62466963
2-(2-amino-3-pyridinyl)-N-methylacetamide;hydrochloride
CID 130695658
2-(2-amino-3-pyridinyl)acetohydrazide
CID 130616635
3-[(2-methylphenyl)sulfanylmethyl]pyridin-2-amine
CID 62468560
3-(butylsulfanylmethyl)pyridin-2-amine
CID 62469458
(E)-1-(2-amino-3-pyridinyl)pent-3-en-2-one
CID 103453454
4-amino-1-(2-amino-3-pyridinyl)-3-methylbutan-2-one
CID 116564663
2-[(2-amino-3-pyridinyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 114236147
3-(methylsulfonylmethyl)pyridin-2-amine
CID 117212620
S-[(2-bromophenyl)methyl] ethanethioate
CID 59749687
2-(2-amino-3-pyridinyl)-1-(3-amino-2-pyridinyl)ethanone
CID 116613939
2-(2-amino-3-pyridinyl)acetohydrazide;hydrochloride
CID 130616634

Frequently Asked Questions

What is the IUPAC name of S-[(2-amino-3-pyridinyl)methyl] ethanethioate?
The IUPAC name of S-[(2-amino-3-pyridinyl)methyl] ethanethioate (CID 71341899) is S-[(2-amino-3-pyridinyl)methyl] ethanethioate.
What is the SMILES notation for S-[(2-amino-3-pyridinyl)methyl] ethanethioate?
The canonical SMILES for S-[(2-amino-3-pyridinyl)methyl] ethanethioate is CC(=O)SCc1cccnc1N.
What is the InChIKey of S-[(2-amino-3-pyridinyl)methyl] ethanethioate?
The InChIKey is KZNJBZRFIYCXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-6(11)12-5-7-3-2-4-10-8(7)9/h2-4H,5H2,1H3,(H2,9,10).
What are the key properties of S-[(2-amino-3-pyridinyl)methyl] ethanethioate?
S-[(2-amino-3-pyridinyl)methyl] ethanethioate has a molecular weight of 182.25 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-amino-3-pyridinyl)methyl] ethanethioate is sourced from PubChem (CID 71341899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).