2-(tert-butylsulfanylmethyl)propanedioic acid

C8H14O4S — CID 58480758

IUPAC2-(tert-butylsulfanylmethyl)propanedioic acid
SMILESCC(C)(C)SCC(C(=O)O)C(=O)O
InChIInChI=1S/C8H14O4S/c1-8(2,3)13-4-5(6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyBRIDZVVCEMJJGP-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.30
Rot. Bonds4

About 2-(tert-butylsulfanylmethyl)propanedioic acid

2-(tert-butylsulfanylmethyl)propanedioic acid (PubChem CID 58480758) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)propanedioic acid.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)propanedioic acid
PubChem CID58480758
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-(tert-butylsulfanylmethyl)propanedioic acid
SMILESCC(C)(C)SCC(C(=O)O)C(=O)O
InChIInChI=1S/C8H14O4S/c1-8(2,3)13-4-5(6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyBRIDZVVCEMJJGP-UHFFFAOYSA-N
XLogP1.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)propanedioic acid?
The IUPAC name of 2-(tert-butylsulfanylmethyl)propanedioic acid (CID 58480758) is 2-(tert-butylsulfanylmethyl)propanedioic acid.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)propanedioic acid?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)propanedioic acid is CC(C)(C)SCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)propanedioic acid?
The InChIKey is BRIDZVVCEMJJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-8(2,3)13-4-5(6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-(tert-butylsulfanylmethyl)propanedioic acid?
2-(tert-butylsulfanylmethyl)propanedioic acid has a molecular weight of 206.26 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)propanedioic acid is sourced from PubChem (CID 58480758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).