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

C15H29NO2S — CID 55106836

IUPACN-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(CC2CCCCC2)CCS(=O)(=O)C1
InChIInChI=1S/C15H29NO2S/c1-13(2)16-11-15(8-9-19(17,18)12-15)10-14-6-4-3-5-7-14/h13-14,16H,3-12H2,1-2H3
InChIKeyHNNBWQVEGOPPNZ-UHFFFAOYSA-N
MW287.47 g/mol
LogP2.76
Rot. Bonds5

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

N-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine (PubChem CID 55106836) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is N-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine
PubChem CID55106836
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC NameN-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(CC2CCCCC2)CCS(=O)(=O)C1
InChIInChI=1S/C15H29NO2S/c1-13(2)16-11-15(8-9-19(17,18)12-15)10-14-6-4-3-5-7-14/h13-14,16H,3-12H2,1-2H3
InChIKeyHNNBWQVEGOPPNZ-UHFFFAOYSA-N
XLogP2.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine with MolForge

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Related Compounds

(3S)-N-(4-ethylcyclohexyl)-1,1-dioxothiolan-3-amine
CID 28435939
3,3,5-trimethyl-N-(3-methylsulfonylcyclohexyl)cyclohexan-1-amine
CID 75422581
N-[(1,1-dioxothian-4-yl)methyl]-2-ethylcyclohexan-1-amine
CID 75500184
2-cyclohexyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine
CID 75539689
(3S,4R)-4-methyl-1,1-dioxo-N-spiro[3.5]nonan-2-ylthiolan-3-amine
CID 128860817
(3S)-N-(3-tert-butylcyclobutyl)-1,1-dioxothiolan-3-amine
CID 164634032
3-methyl-1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 64755065
3-methyl-1,1-dioxo-N-[3-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 64758178
3-methyl-1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thiolan-3-amine
CID 64759692
1-(4,4-difluorocyclohexyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 105152564
1-(4,4-difluorocyclohexyl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 105152625
1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-N-propylpentan-2-amine
CID 105156305

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine (CID 55106836) is N-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine is CC(C)NCC1(CC2CCCCC2)CCS(=O)(=O)C1.
What is the InChIKey of N-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine?
The InChIKey is HNNBWQVEGOPPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-13(2)16-11-15(8-9-19(17,18)12-15)10-14-6-4-3-5-7-14/h13-14,16H,3-12H2,1-2H3.
What are the key properties of N-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine?
N-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine has a molecular weight of 287.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclohexylmethyl)-1,1-dioxothiolan-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 55106836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).