3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene

C14H20O4S — CID 70572078

IUPAC3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene
SMILESCc1ccccc1C.O=C(O)CCSCCC(=O)O
InChIInChI=1S/C8H10.C6H10O4S/c1-7-5-3-4-6-8(7)2;7-5(8)1-3-11-4-2-6(9)10/h3-6H,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyNMLCYVVAMMJDNL-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.97
Rot. Bonds6

About 3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene

3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene (PubChem CID 70572078) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene
PubChem CID70572078
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene
SMILESCc1ccccc1C.O=C(O)CCSCCC(=O)O
InChIInChI=1S/C8H10.C6H10O4S/c1-7-5-3-4-6-8(7)2;7-5(8)1-3-11-4-2-6(9)10/h3-6H,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyNMLCYVVAMMJDNL-UHFFFAOYSA-N
XLogP2.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24694471
3-(3-phenylpropylsulfanyl)propanoic acid
CID 24691537
3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93262615
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
3-(2-benzamidoethylsulfanyl)propanoic acid
CID 71051186
cobalt;octanoic acid;1,2-xylene
CID 175075701
2-(2-carboxyethylsulfanylmethyl)-3-(2,3-dimethylphenyl)propanoic acid
CID 69325060
decanedioic acid;1,2-xylene;1,3-xylene
CID 175017838
4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182530
2-(2-methylphenyl)acetic acid
CID 67440217
3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 3239663
3-[2-(3-oxo-3-phenylpropyl)sulfanylethylsulfanyl]-1-phenylpropan-1-one
CID 4144349

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene?
The IUPAC name of 3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene (CID 70572078) is 3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene is Cc1ccccc1C.O=C(O)CCSCCC(=O)O.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene?
The InChIKey is NMLCYVVAMMJDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C6H10O4S/c1-7-5-3-4-6-8(7)2;7-5(8)1-3-11-4-2-6(9)10/h3-6H,1-2H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of 3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene?
3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene has a molecular weight of 284.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)propanoic acid;1,2-xylene is sourced from PubChem (CID 70572078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).