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

C10H14N2O2S — CID 61319877

IUPACmethyl 3-[(6-amino-3-pyridinyl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1ccc(N)nc1
InChIInChI=1S/C10H14N2O2S/c1-7(5-10(13)14-2)15-8-3-4-9(11)12-6-8/h3-4,6-7H,5H2,1-2H3,(H2,11,12)
InChIKeyBNOYBGRXNDVEJW-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.71
Rot. Bonds4

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

methyl 3-[(6-amino-3-pyridinyl)sulfanyl]butanoate (PubChem CID 61319877) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 3-[(6-amino-3-pyridinyl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-3-pyridinyl)sulfanyl]butanoate
PubChem CID61319877
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Namemethyl 3-[(6-amino-3-pyridinyl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1ccc(N)nc1
InChIInChI=1S/C10H14N2O2S/c1-7(5-10(13)14-2)15-8-3-4-9(11)12-6-8/h3-4,6-7H,5H2,1-2H3,(H2,11,12)
InChIKeyBNOYBGRXNDVEJW-UHFFFAOYSA-N
XLogP1.71
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-3-pyridinyl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(6-amino-3-pyridinyl)sulfanyl]butanoate (CID 61319877) is methyl 3-[(6-amino-3-pyridinyl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(6-amino-3-pyridinyl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(6-amino-3-pyridinyl)sulfanyl]butanoate is COC(=O)CC(C)Sc1ccc(N)nc1.
What is the InChIKey of methyl 3-[(6-amino-3-pyridinyl)sulfanyl]butanoate?
The InChIKey is BNOYBGRXNDVEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-7(5-10(13)14-2)15-8-3-4-9(11)12-6-8/h3-4,6-7H,5H2,1-2H3,(H2,11,12).
What are the key properties of methyl 3-[(6-amino-3-pyridinyl)sulfanyl]butanoate?
methyl 3-[(6-amino-3-pyridinyl)sulfanyl]butanoate has a molecular weight of 226.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-3-pyridinyl)sulfanyl]butanoate is sourced from PubChem (CID 61319877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).