4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide

C15H27NO3S — CID 2964618

IUPAC4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H27NO3S/c1-2-3-4-12-5-7-13(8-6-12)15(17)16-14-9-10-20(18,19)11-14/h12-14H,2-11H2,1H3,(H,16,17)
InChIKeyHYGUOKVHOMDQDK-UHFFFAOYSA-N
MW301.45 g/mol
LogP2.29
Rot. Bonds5

About 4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide

4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide (PubChem CID 2964618) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is 4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide
PubChem CID2964618
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Name4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H27NO3S/c1-2-3-4-12-5-7-13(8-6-12)15(17)16-14-9-10-20(18,19)11-14/h12-14H,2-11H2,1H3,(H,16,17)
InChIKeyHYGUOKVHOMDQDK-UHFFFAOYSA-N
XLogP2.29
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide (CID 2964618) is 4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide?
The InChIKey is HYGUOKVHOMDQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-2-3-4-12-5-7-13(8-6-12)15(17)16-14-9-10-20(18,19)11-14/h12-14H,2-11H2,1H3,(H,16,17).
What are the key properties of 4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide?
4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide has a molecular weight of 301.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 2964618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).