4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione

C8H13NO3S — CID 76739962

IUPAC4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione
SMILESCC(C)(C)SCC1NC(=O)OC1=O
InChIInChI=1S/C8H13NO3S/c1-8(2,3)13-4-5-6(10)12-7(11)9-5/h5H,4H2,1-3H3,(H,9,11)
InChIKeyIDSPZJZPIAGQLY-UHFFFAOYSA-N
MW203.26 g/mol
LogP1.15
Rot. Bonds2

About 4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione

4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione (PubChem CID 76739962) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione.

Molecular Properties

Compound Name4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione
PubChem CID76739962
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione
SMILESCC(C)(C)SCC1NC(=O)OC1=O
InChIInChI=1S/C8H13NO3S/c1-8(2,3)13-4-5-6(10)12-7(11)9-5/h5H,4H2,1-3H3,(H,9,11)
InChIKeyIDSPZJZPIAGQLY-UHFFFAOYSA-N
XLogP1.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione?
The IUPAC name of 4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione (CID 76739962) is 4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione.
What is the SMILES notation for 4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione?
The canonical SMILES for 4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione is CC(C)(C)SCC1NC(=O)OC1=O.
What is the InChIKey of 4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione?
The InChIKey is IDSPZJZPIAGQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-8(2,3)13-4-5-6(10)12-7(11)9-5/h5H,4H2,1-3H3,(H,9,11).
What are the key properties of 4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione?
4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione has a molecular weight of 203.26 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfanylmethyl)-1,3-oxazolidine-2,5-dione is sourced from PubChem (CID 76739962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).