1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine

C13H17NO3S — CID 117421847

IUPAC1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine
SMILESNC1(Cc2cccc(OC3CS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C13H17NO3S/c14-13(4-5-13)7-10-2-1-3-11(6-10)17-12-8-18(15,16)9-12/h1-3,6,12H,4-5,7-9,14H2
InChIKeyJJXWMOWAMOLEKL-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.90
Rot. Bonds4

About 1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine

1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine (PubChem CID 117421847) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine
PubChem CID117421847
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine
SMILESNC1(Cc2cccc(OC3CS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C13H17NO3S/c14-13(4-5-13)7-10-2-1-3-11(6-10)17-12-8-18(15,16)9-12/h1-3,6,12H,4-5,7-9,14H2
InChIKeyJJXWMOWAMOLEKL-UHFFFAOYSA-N
XLogP0.90
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(thian-4-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117413869
1-[[3-(oxolan-3-yloxy)phenyl]methyl]cyclopropan-1-amine
CID 117338698
3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid
CID 117457795
3-amino-2-[3-(1,1-dioxothietan-3-yl)oxyphenyl]propanoic acid
CID 117459443
4-(3-ethylphenoxy)-1,1-dioxothiolan-3-ol
CID 60877831
1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]propan-2-amine
CID 117391642
N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
CID 54914729
1-[(3-methylphenyl)methyl]cyclopropan-1-amine
CID 23106077
1-amino-3-[3-(hydroxymethyl)phenoxy]cyclopentane-1-carboxylic acid
CID 79649114
4-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-1H-pyrazol-5-amine
CID 117447689
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
4-[3-(methylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 60882599

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine?
The IUPAC name of 1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine (CID 117421847) is 1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine is NC1(Cc2cccc(OC3CS(=O)(=O)C3)c2)CC1.
What is the InChIKey of 1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine?
The InChIKey is JJXWMOWAMOLEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c14-13(4-5-13)7-10-2-1-3-11(6-10)17-12-8-18(15,16)9-12/h1-3,6,12H,4-5,7-9,14H2.
What are the key properties of 1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine?
1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine has a molecular weight of 267.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,1-dioxothietan-3-yl)oxyphenyl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 117421847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).