2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid

C11H16O6S — CID 154500983

IUPAC2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid
SMILESO=C(O)CC1CC(CC(=O)O)C(CC(=O)O)CS1
InChIInChI=1S/C11H16O6S/c12-9(13)2-6-1-8(4-11(16)17)18-5-7(6)3-10(14)15/h6-8H,1-5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyOALVOMNDLVDRCR-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.15
Rot. Bonds6

About 2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid

2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid (PubChem CID 154500983) has the molecular formula C11H16O6S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid
PubChem CID154500983
Molecular FormulaC11H16O6S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid
SMILESO=C(O)CC1CC(CC(=O)O)C(CC(=O)O)CS1
InChIInChI=1S/C11H16O6S/c12-9(13)2-6-1-8(4-11(16)17)18-5-7(6)3-10(14)15/h6-8H,1-5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyOALVOMNDLVDRCR-UHFFFAOYSA-N
XLogP1.15
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid?
The IUPAC name of 2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid (CID 154500983) is 2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid.
What is the SMILES notation for 2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid?
The canonical SMILES for 2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid is O=C(O)CC1CC(CC(=O)O)C(CC(=O)O)CS1.
What is the InChIKey of 2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid?
The InChIKey is OALVOMNDLVDRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6S/c12-9(13)2-6-1-8(4-11(16)17)18-5-7(6)3-10(14)15/h6-8H,1-5H2,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid?
2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid has a molecular weight of 276.31 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(carboxymethyl)thian-4-yl]acetic acid is sourced from PubChem (CID 154500983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).