dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate

C16H28O5S — CID 101083778

IUPACdimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(CC(=O)SC(C)(C)C)CC(C)C
InChIInChI=1S/C16H28O5S/c1-10(2)8-11(9-12(17)22-16(3,4)5)13(14(18)20-6)15(19)21-7/h10-11,13H,8-9H2,1-7H3
InChIKeyCIAOQEQCQZTTKC-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.06
Rot. Bonds7

About dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate

dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate (PubChem CID 101083778) has the molecular formula C16H28O5S and a molecular weight of 332.46 g/mol. Its IUPAC name is dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate
PubChem CID101083778
Molecular FormulaC16H28O5S
Molecular Weight332.46 g/mol
Exact Mass332.17
IUPAC Namedimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(CC(=O)SC(C)(C)C)CC(C)C
InChIInChI=1S/C16H28O5S/c1-10(2)8-11(9-12(17)22-16(3,4)5)13(14(18)20-6)15(19)21-7/h10-11,13H,8-9H2,1-7H3
InChIKeyCIAOQEQCQZTTKC-UHFFFAOYSA-N
XLogP3.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate?
The IUPAC name of dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate (CID 101083778) is dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate is COC(=O)C(C(=O)OC)C(CC(=O)SC(C)(C)C)CC(C)C.
What is the InChIKey of dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate?
The InChIKey is CIAOQEQCQZTTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5S/c1-10(2)8-11(9-12(17)22-16(3,4)5)13(14(18)20-6)15(19)21-7/h10-11,13H,8-9H2,1-7H3.
What are the key properties of dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate?
dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate has a molecular weight of 332.46 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate is sourced from PubChem (CID 101083778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).