6-(sulfanylmethyl)dodecanedioic acid

C13H24O4S — CID 10636211

IUPAC6-(sulfanylmethyl)dodecanedioic acid
SMILESO=C(O)CCCCCC(CS)CCCCC(=O)O
InChIInChI=1S/C13H24O4S/c14-12(15)8-3-1-2-6-11(10-18)7-4-5-9-13(16)17/h11,18H,1-10H2,(H,14,15)(H,16,17)
InChIKeyMYURBRKQFAGFLZ-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.21
Rot. Bonds12

About 6-(sulfanylmethyl)dodecanedioic acid

6-(sulfanylmethyl)dodecanedioic acid (PubChem CID 10636211) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is 6-(sulfanylmethyl)dodecanedioic acid.

Molecular Properties

Compound Name6-(sulfanylmethyl)dodecanedioic acid
PubChem CID10636211
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name6-(sulfanylmethyl)dodecanedioic acid
SMILESO=C(O)CCCCCC(CS)CCCCC(=O)O
InChIInChI=1S/C13H24O4S/c14-12(15)8-3-1-2-6-11(10-18)7-4-5-9-13(16)17/h11,18H,1-10H2,(H,14,15)(H,16,17)
InChIKeyMYURBRKQFAGFLZ-UHFFFAOYSA-N
XLogP3.21
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.21
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)dodecanedioic acid?
The IUPAC name of 6-(sulfanylmethyl)dodecanedioic acid (CID 10636211) is 6-(sulfanylmethyl)dodecanedioic acid.
What is the SMILES notation for 6-(sulfanylmethyl)dodecanedioic acid?
The canonical SMILES for 6-(sulfanylmethyl)dodecanedioic acid is O=C(O)CCCCCC(CS)CCCCC(=O)O.
What is the InChIKey of 6-(sulfanylmethyl)dodecanedioic acid?
The InChIKey is MYURBRKQFAGFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c14-12(15)8-3-1-2-6-11(10-18)7-4-5-9-13(16)17/h11,18H,1-10H2,(H,14,15)(H,16,17).
What are the key properties of 6-(sulfanylmethyl)dodecanedioic acid?
6-(sulfanylmethyl)dodecanedioic acid has a molecular weight of 276.40 g/mol, XLogP of 3.21, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(sulfanylmethyl)dodecanedioic acid is sourced from PubChem (CID 10636211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).