methyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate

C9H11NO3S — CID 80650604

IUPACmethyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1ccc(CO)cn1
InChIInChI=1S/C9H11NO3S/c1-13-9(12)6-14-8-3-2-7(5-11)4-10-8/h2-4,11H,5-6H2,1H3
InChIKeyQKRIERYDXOOUFV-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.84
Rot. Bonds4

About methyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate

methyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 80650604) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is methyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID80650604
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Namemethyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1ccc(CO)cn1
InChIInChI=1S/C9H11NO3S/c1-13-9(12)6-14-8-3-2-7(5-11)4-10-8/h2-4,11H,5-6H2,1H3
InChIKeyQKRIERYDXOOUFV-UHFFFAOYSA-N
XLogP0.84
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate (CID 80650604) is methyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate is COC(=O)CSc1ccc(CO)cn1.
What is the InChIKey of methyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is QKRIERYDXOOUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-13-9(12)6-14-8-3-2-7(5-11)4-10-8/h2-4,11H,5-6H2,1H3.
What are the key properties of methyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 213.26 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 80650604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).