3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid

C10H20O4S2 — CID 106721869

IUPAC3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid
SMILESCC(CSCCS(=O)(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C10H20O4S2/c1-8(9(11)12)7-15-5-6-16(13,14)10(2,3)4/h8H,5-7H2,1-4H3,(H,11,12)
InChIKeyNGYOUYIURWIVEJ-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.65
Rot. Bonds6

About 3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid

3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid (PubChem CID 106721869) has the molecular formula C10H20O4S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid
PubChem CID106721869
Molecular FormulaC10H20O4S2
Molecular Weight268.40 g/mol
Exact Mass268.08
IUPAC Name3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid
SMILESCC(CSCCS(=O)(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C10H20O4S2/c1-8(9(11)12)7-15-5-6-16(13,14)10(2,3)4/h8H,5-7H2,1-4H3,(H,11,12)
InChIKeyNGYOUYIURWIVEJ-UHFFFAOYSA-N
XLogP1.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid
CID 106721890
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid
CID 106727780
2-[2-(2-chloroethylsulfanyl)ethylsulfonyl]-2-methylpropane
CID 106736034
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid
CID 107774310
2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid
CID 106728522
2-(2-tert-butylsulfonylethoxy)propanoic acid
CID 106721813
3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
CID 64914311
3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid
CID 114524661
(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid
CID 107774368
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid (CID 106721869) is 3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid is CC(CSCCS(=O)(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid?
The InChIKey is NGYOUYIURWIVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S2/c1-8(9(11)12)7-15-5-6-16(13,14)10(2,3)4/h8H,5-7H2,1-4H3,(H,11,12).
What are the key properties of 3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid?
3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid has a molecular weight of 268.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 106721869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).