2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid

C11H13NO4S2 — CID 71338221

IUPAC2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cccc(CSCC(=O)O)n1
InChIInChI=1S/C11H13NO4S2/c13-10(14)6-17-4-8-2-1-3-9(12-8)5-18-7-11(15)16/h1-3H,4-7H2,(H,13,14)(H,15,16)
InChIKeyHMFULRCZRWZZHP-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.72
Rot. Bonds8

About 2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid

2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid (PubChem CID 71338221) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid
PubChem CID71338221
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cccc(CSCC(=O)O)n1
InChIInChI=1S/C11H13NO4S2/c13-10(14)6-17-4-8-2-1-3-9(12-8)5-18-7-11(15)16/h1-3H,4-7H2,(H,13,14)(H,15,16)
InChIKeyHMFULRCZRWZZHP-UHFFFAOYSA-N
XLogP1.72
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid (CID 71338221) is 2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid is O=C(O)CSCc1cccc(CSCC(=O)O)n1.
What is the InChIKey of 2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid?
The InChIKey is HMFULRCZRWZZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S2/c13-10(14)6-17-4-8-2-1-3-9(12-8)5-18-7-11(15)16/h1-3H,4-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid?
2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(carboxymethylsulfanylmethyl)-2-pyridinyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 71338221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).