tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate

C13H24O4S — CID 130272215

IUPACtert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate
SMILESCCCC1(C(=O)OC(C)(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C13H24O4S/c1-5-6-13(11(14)17-12(2,3)4)7-9-18(15,16)10-8-13/h5-10H2,1-4H3
InChIKeyUCKGPHPNLFTVDP-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.32
Rot. Bonds3

About tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate

tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate (PubChem CID 130272215) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate
PubChem CID130272215
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Nametert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate
SMILESCCCC1(C(=O)OC(C)(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C13H24O4S/c1-5-6-13(11(14)17-12(2,3)4)7-9-18(15,16)10-8-13/h5-10H2,1-4H3
InChIKeyUCKGPHPNLFTVDP-UHFFFAOYSA-N
XLogP2.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1,1-dioxo-4-[2-(phosphanylmethoxy)ethyl]thiane-4-carboxylate
CID 144998262
tert-butyl 3-propylpyrrolidine-3-carboxylate
CID 63144849
1,1-dioxo-4-propylthiane-4-carboxylic acid
CID 118669196
tert-butyl 1-butylcyclohexane-1-carboxylate
CID 150671065
tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate
CID 142526772
tert-butyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 154791918
tert-butyl 4-(2-hydroxyethyl)oxane-4-carboxylate;ethane
CID 144998191
tert-butyl 1-(7-bromoheptyl)cyclobutane-1-carboxylate
CID 166525029
methyl 1-propylcyclobutane-1-carboxylate
CID 69380883
tert-butyl 1-(4-oxo-4-piperidin-1-ylbutyl)cyclohexane-1-carboxylate
CID 137487632
tert-butyl 4-carbamoyl-4-propylpiperidine-1-carboxylate
CID 146844151
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate (CID 130272215) is tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate is CCCC1(C(=O)OC(C)(C)C)CCS(=O)(=O)CC1.
What is the InChIKey of tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate?
The InChIKey is UCKGPHPNLFTVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-5-6-13(11(14)17-12(2,3)4)7-9-18(15,16)10-8-13/h5-10H2,1-4H3.
What are the key properties of tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate?
tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate has a molecular weight of 276.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxo-4-propylthiane-4-carboxylate is sourced from PubChem (CID 130272215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).