2-(carboxymethylsulfanyl)heptanedioic acid

C9H14O6S — CID 54215947

IUPAC2-(carboxymethylsulfanyl)heptanedioic acid
SMILESO=C(O)CCCCC(SCC(=O)O)C(=O)O
InChIInChI=1S/C9H14O6S/c10-7(11)4-2-1-3-6(9(14)15)16-5-8(12)13/h6H,1-5H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyPZEMPJWCPDUGMT-UHFFFAOYSA-N
MW250.27 g/mol
LogP0.90
Rot. Bonds9

About 2-(carboxymethylsulfanyl)heptanedioic acid

2-(carboxymethylsulfanyl)heptanedioic acid (PubChem CID 54215947) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)heptanedioic acid.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)heptanedioic acid
PubChem CID54215947
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name2-(carboxymethylsulfanyl)heptanedioic acid
SMILESO=C(O)CCCCC(SCC(=O)O)C(=O)O
InChIInChI=1S/C9H14O6S/c10-7(11)4-2-1-3-6(9(14)15)16-5-8(12)13/h6H,1-5H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyPZEMPJWCPDUGMT-UHFFFAOYSA-N
XLogP0.90
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanylhexanedioic acid
CID 102267605
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
henicosane-1,11,21-tricarboxylic acid
CID 12632759
2-hydroxyheptanedioic acid
CID 160889869
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
2-dimethylarsanylsulfanylundecanoic acid;11-dimethylarsanylsulfanylundecanoic acid
CID 87757190
3-hydroxyoctanedioic acid
CID 22328017
2-hydroxynonanedioic acid
CID 12760708
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
dodecane-1,1-diol;hexanedioic acid
CID 160695318
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylsulfanyl)heptanedioic acid?
The IUPAC name of 2-(carboxymethylsulfanyl)heptanedioic acid (CID 54215947) is 2-(carboxymethylsulfanyl)heptanedioic acid.
What is the SMILES notation for 2-(carboxymethylsulfanyl)heptanedioic acid?
The canonical SMILES for 2-(carboxymethylsulfanyl)heptanedioic acid is O=C(O)CCCCC(SCC(=O)O)C(=O)O.
What is the InChIKey of 2-(carboxymethylsulfanyl)heptanedioic acid?
The InChIKey is PZEMPJWCPDUGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6S/c10-7(11)4-2-1-3-6(9(14)15)16-5-8(12)13/h6H,1-5H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-(carboxymethylsulfanyl)heptanedioic acid?
2-(carboxymethylsulfanyl)heptanedioic acid has a molecular weight of 250.27 g/mol, XLogP of 0.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylsulfanyl)heptanedioic acid is sourced from PubChem (CID 54215947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).