6-(sulfanylmethyl)undecanedioic acid

C12H22O4S — CID 10730210

IUPAC6-(sulfanylmethyl)undecanedioic acid
SMILESO=C(O)CCCCC(CS)CCCCC(=O)O
InChIInChI=1S/C12H22O4S/c13-11(14)7-3-1-5-10(9-17)6-2-4-8-12(15)16/h10,17H,1-9H2,(H,13,14)(H,15,16)
InChIKeyPLCUHRKIJNNRGS-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.82
Rot. Bonds11

About 6-(sulfanylmethyl)undecanedioic acid

6-(sulfanylmethyl)undecanedioic acid (PubChem CID 10730210) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 6-(sulfanylmethyl)undecanedioic acid.

Molecular Properties

Compound Name6-(sulfanylmethyl)undecanedioic acid
PubChem CID10730210
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name6-(sulfanylmethyl)undecanedioic acid
SMILESO=C(O)CCCCC(CS)CCCCC(=O)O
InChIInChI=1S/C12H22O4S/c13-11(14)7-3-1-5-10(9-17)6-2-4-8-12(15)16/h10,17H,1-9H2,(H,13,14)(H,15,16)
InChIKeyPLCUHRKIJNNRGS-UHFFFAOYSA-N
XLogP2.82
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(sulfanylmethyl)undecanedioic acid?
The IUPAC name of 6-(sulfanylmethyl)undecanedioic acid (CID 10730210) is 6-(sulfanylmethyl)undecanedioic acid.
What is the SMILES notation for 6-(sulfanylmethyl)undecanedioic acid?
The canonical SMILES for 6-(sulfanylmethyl)undecanedioic acid is O=C(O)CCCCC(CS)CCCCC(=O)O.
What is the InChIKey of 6-(sulfanylmethyl)undecanedioic acid?
The InChIKey is PLCUHRKIJNNRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c13-11(14)7-3-1-5-10(9-17)6-2-4-8-12(15)16/h10,17H,1-9H2,(H,13,14)(H,15,16).
What are the key properties of 6-(sulfanylmethyl)undecanedioic acid?
6-(sulfanylmethyl)undecanedioic acid has a molecular weight of 262.37 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(sulfanylmethyl)undecanedioic acid is sourced from PubChem (CID 10730210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).