N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine

C15H29NO2S — CID 62531268

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine
SMILESCC(C)(C)CCC(CNC1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H29NO2S/c1-15(2,3)8-6-12(10-16-14-4-5-14)13-7-9-19(17,18)11-13/h12-14,16H,4-11H2,1-3H3
InChIKeyMLFCCZPNYAITJJ-UHFFFAOYSA-N
MW287.47 g/mol
LogP2.62
Rot. Bonds6

About N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine

N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine (PubChem CID 62531268) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine
PubChem CID62531268
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine
SMILESCC(C)(C)CCC(CNC1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H29NO2S/c1-15(2,3)8-6-12(10-16-14-4-5-14)13-7-9-19(17,18)11-13/h12-14,16H,4-11H2,1-3H3
InChIKeyMLFCCZPNYAITJJ-UHFFFAOYSA-N
XLogP2.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-4-(2,2,2-trifluoroethoxy)butyl]cyclopropanamine
CID 62530860
2-(1,1-dioxothiolan-3-yl)-6,6-dimethylheptan-1-ol
CID 114210553
N-(3,3-dimethylbutyl)-1,1-dioxothiolan-3-amine
CID 60683378
2-(cyclopropylamino)-1-(1,1-dioxothian-4-yl)ethanol
CID 117238530
2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine
CID 83139103
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine
CID 62529457
2-(1,1-dioxothiolan-3-yl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 62530846
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine
CID 79438276
3-[1-chloro-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
CID 112592385
2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 62530439
2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine
CID 113437124
2-(1,1-dioxothiolan-3-yl)-4-ethoxy-N-ethylbutan-1-amine
CID 55083755

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine (CID 62531268) is N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine is CC(C)(C)CCC(CNC1CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine?
The InChIKey is MLFCCZPNYAITJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-15(2,3)8-6-12(10-16-14-4-5-14)13-7-9-19(17,18)11-13/h12-14,16H,4-11H2,1-3H3.
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine?
N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine has a molecular weight of 287.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5,5-dimethylhexyl]cyclopropanamine is sourced from PubChem (CID 62531268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).