N-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine

C17H25NO2S — CID 58814850

IUPACN-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine
SMILESO=S1(=O)CCCC1C1(NCc2ccccc2)CCCCC1
InChIInChI=1S/C17H25NO2S/c19-21(20)13-7-10-16(21)17(11-5-2-6-12-17)18-14-15-8-3-1-4-9-15/h1,3-4,8-9,16,18H,2,5-7,10-14H2
InChIKeyPXKPZRGGYZVFBV-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.06
Rot. Bonds4

About N-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine

N-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine (PubChem CID 58814850) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine
PubChem CID58814850
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine
SMILESO=S1(=O)CCCC1C1(NCc2ccccc2)CCCCC1
InChIInChI=1S/C17H25NO2S/c19-21(20)13-7-10-16(21)17(11-5-2-6-12-17)18-14-15-8-3-1-4-9-15/h1,3-4,8-9,16,18H,2,5-7,10-14H2
InChIKeyPXKPZRGGYZVFBV-UHFFFAOYSA-N
XLogP3.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine?
The IUPAC name of N-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine (CID 58814850) is N-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine.
What is the SMILES notation for N-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine?
The canonical SMILES for N-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine is O=S1(=O)CCCC1C1(NCc2ccccc2)CCCCC1.
What is the InChIKey of N-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine?
The InChIKey is PXKPZRGGYZVFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c19-21(20)13-7-10-16(21)17(11-5-2-6-12-17)18-14-15-8-3-1-4-9-15/h1,3-4,8-9,16,18H,2,5-7,10-14H2.
What are the key properties of N-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine?
N-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine has a molecular weight of 307.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1,1-dioxothiolan-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 58814850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).