N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine

C13H25NO2S — CID 79835884

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCCC1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO2S/c1-13(2)7-4-3-5-12(13)14-9-11-6-8-17(15,16)10-11/h11-12,14H,3-10H2,1-2H3
InChIKeyCIXTXXAZAHRFPK-UHFFFAOYSA-N
MW259.41 g/mol
LogP1.98
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine (PubChem CID 79835884) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine
PubChem CID79835884
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCCC1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO2S/c1-13(2)7-4-3-5-12(13)14-9-11-6-8-17(15,16)10-11/h11-12,14H,3-10H2,1-2H3
InChIKeyCIXTXXAZAHRFPK-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine (CID 79835884) is N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine is CC1(C)CCCCC1NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine?
The InChIKey is CIXTXXAZAHRFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-13(2)7-4-3-5-12(13)14-9-11-6-8-17(15,16)10-11/h11-12,14H,3-10H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine has a molecular weight of 259.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-2,2-dimethylcyclohexan-1-amine is sourced from PubChem (CID 79835884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).