N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine

C15H31NO2S — CID 62529457

IUPACN-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine
SMILESCCC(C)CC(CNC(C)(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H31NO2S/c1-6-12(2)9-14(10-16-15(3,4)5)13-7-8-19(17,18)11-13/h12-14,16H,6-11H2,1-5H3
InChIKeyARZBAALCYFZRCQ-UHFFFAOYSA-N
MW289.48 g/mol
LogP2.86
Rot. Bonds6

About N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine

N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine (PubChem CID 62529457) has the molecular formula C15H31NO2S and a molecular weight of 289.48 g/mol. Its IUPAC name is N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine
PubChem CID62529457
Molecular FormulaC15H31NO2S
Molecular Weight289.48 g/mol
Exact Mass289.21
IUPAC NameN-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine
SMILESCCC(C)CC(CNC(C)(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H31NO2S/c1-6-12(2)9-14(10-16-15(3,4)5)13-7-8-19(17,18)11-13/h12-14,16H,6-11H2,1-5H3
InChIKeyARZBAALCYFZRCQ-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylpentan-1-amine
CID 115336853
N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine
CID 107052855
3-(1-chloro-4-methylheptan-2-yl)thiolane 1,1-dioxide
CID 66036207
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine
CID 79430969
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 79431591
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine
CID 82930164
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-propyloctan-1-amine
CID 62530642
N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine
CID 43191011
2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 62530439
N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine
CID 62531268
2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine
CID 83139103
N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 79433164

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine?
The IUPAC name of N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine (CID 62529457) is N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine.
What is the SMILES notation for N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine?
The canonical SMILES for N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine is CCC(C)CC(CNC(C)(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine?
The InChIKey is ARZBAALCYFZRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2S/c1-6-12(2)9-14(10-16-15(3,4)5)13-7-8-19(17,18)11-13/h12-14,16H,6-11H2,1-5H3.
What are the key properties of N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine?
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine has a molecular weight of 289.48 g/mol, XLogP of 2.86, 6 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)-4-methylhexan-1-amine is sourced from PubChem (CID 62529457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).