(4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate

C15H23NO5S — CID 70399869

IUPAC(4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate
SMILESCCCC(=O)C1C(=O)CC(OC(=O)NCCCSC)CC1=O
InChIInChI=1S/C15H23NO5S/c1-3-5-11(17)14-12(18)8-10(9-13(14)19)21-15(20)16-6-4-7-22-2/h10,14H,3-9H2,1-2H3,(H,16,20)
InChIKeyKLFXENSYIHPHSQ-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.75
Rot. Bonds8

About (4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate

(4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate (PubChem CID 70399869) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is (4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate.

Molecular Properties

Compound Name(4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate
PubChem CID70399869
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name(4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate
SMILESCCCC(=O)C1C(=O)CC(OC(=O)NCCCSC)CC1=O
InChIInChI=1S/C15H23NO5S/c1-3-5-11(17)14-12(18)8-10(9-13(14)19)21-15(20)16-6-4-7-22-2/h10,14H,3-9H2,1-2H3,(H,16,20)
InChIKeyKLFXENSYIHPHSQ-UHFFFAOYSA-N
XLogP1.75
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate?
The IUPAC name of (4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate (CID 70399869) is (4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate.
What is the SMILES notation for (4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate?
The canonical SMILES for (4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate is CCCC(=O)C1C(=O)CC(OC(=O)NCCCSC)CC1=O.
What is the InChIKey of (4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate?
The InChIKey is KLFXENSYIHPHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-3-5-11(17)14-12(18)8-10(9-13(14)19)21-15(20)16-6-4-7-22-2/h10,14H,3-9H2,1-2H3,(H,16,20).
What are the key properties of (4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate?
(4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate has a molecular weight of 329.42 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanoyl-3,5-dioxocyclohexyl) N-(3-methylsulfanylpropyl)carbamate is sourced from PubChem (CID 70399869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).