methyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate

C10H14N2O2S — CID 43378137

IUPACmethyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate
SMILESCOC(=O)CCCSc1ccc(N)nc1
InChIInChI=1S/C10H14N2O2S/c1-14-10(13)3-2-6-15-8-4-5-9(11)12-7-8/h4-5,7H,2-3,6H2,1H3,(H2,11,12)
InChIKeyNEYQTUIXSOVQBJ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.71
Rot. Bonds5

About methyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate

methyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate (PubChem CID 43378137) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate
PubChem CID43378137
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Namemethyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate
SMILESCOC(=O)CCCSc1ccc(N)nc1
InChIInChI=1S/C10H14N2O2S/c1-14-10(13)3-2-6-15-8-4-5-9(11)12-7-8/h4-5,7H,2-3,6H2,1H3,(H2,11,12)
InChIKeyNEYQTUIXSOVQBJ-UHFFFAOYSA-N
XLogP1.71
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate?
The IUPAC name of methyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate (CID 43378137) is methyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate.
What is the SMILES notation for methyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate?
The canonical SMILES for methyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate is COC(=O)CCCSc1ccc(N)nc1.
What is the InChIKey of methyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate?
The InChIKey is NEYQTUIXSOVQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-14-10(13)3-2-6-15-8-4-5-9(11)12-7-8/h4-5,7H,2-3,6H2,1H3,(H2,11,12).
What are the key properties of methyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate?
methyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate has a molecular weight of 226.30 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-amino-3-pyridinyl)sulfanyl]butanoate is sourced from PubChem (CID 43378137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).