N-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine

C17H35NO2S — CID 62528249

IUPACN-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine
SMILESCCCCCCCC(CNC(C)(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H35NO2S/c1-5-6-7-8-9-10-15(13-18-17(2,3)4)16-11-12-21(19,20)14-16/h15-16,18H,5-14H2,1-4H3
InChIKeyVPGDSDDEQXILCE-UHFFFAOYSA-N
MW317.54 g/mol
LogP3.79
Rot. Bonds9

About N-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine

N-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine (PubChem CID 62528249) has the molecular formula C17H35NO2S and a molecular weight of 317.54 g/mol. Its IUPAC name is N-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine
PubChem CID62528249
Molecular FormulaC17H35NO2S
Molecular Weight317.54 g/mol
Exact Mass317.24
IUPAC NameN-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine
SMILESCCCCCCCC(CNC(C)(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H35NO2S/c1-5-6-7-8-9-10-15(13-18-17(2,3)4)16-11-12-21(19,20)14-16/h15-16,18H,5-14H2,1-4H3
InChIKeyVPGDSDDEQXILCE-UHFFFAOYSA-N
XLogP3.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine?
The IUPAC name of N-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine (CID 62528249) is N-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine.
What is the SMILES notation for N-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine?
The canonical SMILES for N-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine is CCCCCCCC(CNC(C)(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine?
The InChIKey is VPGDSDDEQXILCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2S/c1-5-6-7-8-9-10-15(13-18-17(2,3)4)16-11-12-21(19,20)14-16/h15-16,18H,5-14H2,1-4H3.
What are the key properties of N-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine?
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine has a molecular weight of 317.54 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(1,1-dioxothiolan-3-yl)nonan-1-amine is sourced from PubChem (CID 62528249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).