ditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate

C16H30O4S — CID 58480744

IUPACditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate
SMILESCC(C)(C)OC(=O)C(CSC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O4S/c1-14(2,3)19-12(17)11(10-21-16(7,8)9)13(18)20-15(4,5)6/h11H,10H2,1-9H3
InChIKeyNBKSJGPLKBICEH-UHFFFAOYSA-N
MW318.48 g/mol
LogP3.82
Rot. Bonds4

About ditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate

ditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate (PubChem CID 58480744) has the molecular formula C16H30O4S and a molecular weight of 318.48 g/mol. Its IUPAC name is ditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate
PubChem CID58480744
Molecular FormulaC16H30O4S
Molecular Weight318.48 g/mol
Exact Mass318.19
IUPAC Nameditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate
SMILESCC(C)(C)OC(=O)C(CSC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O4S/c1-14(2,3)19-12(17)11(10-21-16(7,8)9)13(18)20-15(4,5)6/h11H,10H2,1-9H3
InChIKeyNBKSJGPLKBICEH-UHFFFAOYSA-N
XLogP3.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate?
The IUPAC name of ditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate (CID 58480744) is ditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate?
The canonical SMILES for ditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate is CC(C)(C)OC(=O)C(CSC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate?
The InChIKey is NBKSJGPLKBICEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4S/c1-14(2,3)19-12(17)11(10-21-16(7,8)9)13(18)20-15(4,5)6/h11H,10H2,1-9H3.
What are the key properties of ditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate?
ditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate has a molecular weight of 318.48 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(tert-butylsulfanylmethyl)propanedioate is sourced from PubChem (CID 58480744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).