N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine

C13H17NO2S — CID 60816010

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC2Cc3ccccc32)C1
InChIInChI=1S/C13H17NO2S/c15-17(16)6-5-12(9-17)14-8-11-7-10-3-1-2-4-13(10)11/h1-4,11-12,14H,5-9H2
InChIKeyOMOHWJIBOBOXOH-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.10
Rot. Bonds3

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine (PubChem CID 60816010) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine
PubChem CID60816010
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC2Cc3ccccc32)C1
InChIInChI=1S/C13H17NO2S/c15-17(16)6-5-12(9-17)14-8-11-7-10-3-1-2-4-13(10)11/h1-4,11-12,14H,5-9H2
InChIKeyOMOHWJIBOBOXOH-UHFFFAOYSA-N
XLogP1.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cyclopentanamine
CID 60815828
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 60815385
N-[(1,1-dioxothiolan-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 54915142
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111142768
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-methylazepan-4-amine
CID 65070385
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64752201
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylcyclohexan-1-amine
CID 64623153
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336436
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,1-dioxothian-3-amine
CID 115756883
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)oxepan-4-amine
CID 65081954
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 94172015
(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 25473248

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine (CID 60816010) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCC2Cc3ccccc32)C1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is OMOHWJIBOBOXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-17(16)6-5-12(9-17)14-8-11-7-10-3-1-2-4-13(10)11/h1-4,11-12,14H,5-9H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 251.35 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 60816010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).