3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid

C8H14O4S — CID 21388112

IUPAC3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CSCCC(=O)O)C(=O)O
InChIInChI=1S/C8H14O4S/c1-8(2,7(11)12)5-13-4-3-6(9)10/h3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyRVAHVHXCZCFABI-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.31
Rot. Bonds6

About 3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid

3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid (PubChem CID 21388112) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid
PubChem CID21388112
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CSCCC(=O)O)C(=O)O
InChIInChI=1S/C8H14O4S/c1-8(2,7(11)12)5-13-4-3-6(9)10/h3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyRVAHVHXCZCFABI-UHFFFAOYSA-N
XLogP1.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.31
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-fluoro-2-methylpropyl)sulfanylpropanoic acid
CID 84657469
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
4-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66228735
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
3-(2-oxopropylsulfanyl)propanoic acid
CID 12024482
2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid
CID 22593165
4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid
CID 150626257
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79630328

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid (CID 21388112) is 3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid is CC(C)(CSCCC(=O)O)C(=O)O.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid?
The InChIKey is RVAHVHXCZCFABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-8(2,7(11)12)5-13-4-3-6(9)10/h3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid?
3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid has a molecular weight of 206.26 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 21388112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).