4-tert-butylsulfonyl-3-sulfanylbutanoic acid

C8H16O4S2 — CID 56990968

IUPAC4-tert-butylsulfonyl-3-sulfanylbutanoic acid
SMILESCC(C)(C)S(=O)(=O)CC(S)CC(=O)O
InChIInChI=1S/C8H16O4S2/c1-8(2,3)14(11,12)5-6(13)4-7(9)10/h6,13H,4-5H2,1-3H3,(H,9,10)
InChIKeyRQCUOHODTYCJJQ-UHFFFAOYSA-N
MW240.35 g/mol
LogP0.97
Rot. Bonds4

About 4-tert-butylsulfonyl-3-sulfanylbutanoic acid

4-tert-butylsulfonyl-3-sulfanylbutanoic acid (PubChem CID 56990968) has the molecular formula C8H16O4S2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name4-tert-butylsulfonyl-3-sulfanylbutanoic acid
PubChem CID56990968
Molecular FormulaC8H16O4S2
Molecular Weight240.35 g/mol
Exact Mass240.05
IUPAC Name4-tert-butylsulfonyl-3-sulfanylbutanoic acid
SMILESCC(C)(C)S(=O)(=O)CC(S)CC(=O)O
InChIInChI=1S/C8H16O4S2/c1-8(2,3)14(11,12)5-6(13)4-7(9)10/h6,13H,4-5H2,1-3H3,(H,9,10)
InChIKeyRQCUOHODTYCJJQ-UHFFFAOYSA-N
XLogP0.97
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-3-sulfanylbutanoic acid?
The IUPAC name of 4-tert-butylsulfonyl-3-sulfanylbutanoic acid (CID 56990968) is 4-tert-butylsulfonyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 4-tert-butylsulfonyl-3-sulfanylbutanoic acid?
The canonical SMILES for 4-tert-butylsulfonyl-3-sulfanylbutanoic acid is CC(C)(C)S(=O)(=O)CC(S)CC(=O)O.
What is the InChIKey of 4-tert-butylsulfonyl-3-sulfanylbutanoic acid?
The InChIKey is RQCUOHODTYCJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S2/c1-8(2,3)14(11,12)5-6(13)4-7(9)10/h6,13H,4-5H2,1-3H3,(H,9,10).
What are the key properties of 4-tert-butylsulfonyl-3-sulfanylbutanoic acid?
4-tert-butylsulfonyl-3-sulfanylbutanoic acid has a molecular weight of 240.35 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 56990968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).