5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one

C12H13NO3S — CID 117381133

IUPAC5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc(C2(CN)CC2)cc2sc(=O)oc12
InChIInChI=1S/C12H13NO3S/c1-15-8-4-7(12(6-13)2-3-12)5-9-10(8)16-11(14)17-9/h4-5H,2-3,6,13H2,1H3
InChIKeySFFGKQBAGCVYBW-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.85
Rot. Bonds3

About 5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one

5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one (PubChem CID 117381133) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one
PubChem CID117381133
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc(C2(CN)CC2)cc2sc(=O)oc12
InChIInChI=1S/C12H13NO3S/c1-15-8-4-7(12(6-13)2-3-12)5-9-10(8)16-11(14)17-9/h4-5H,2-3,6,13H2,1H3
InChIKeySFFGKQBAGCVYBW-UHFFFAOYSA-N
XLogP1.85
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_B(3)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)cyclopropyl]acetic acid
CID 117449771
5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one
CID 117346588
5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one
CID 117354795
[1-(3-methoxy-4,5-dimethylphenyl)cyclobutyl]methanamine
CID 117312997
[1-(3-fluoro-5-methoxy-4-methylphenyl)cyclopropyl]methanamine
CID 117298894
[1-(3-methoxy-4-methylsulfanylphenyl)cyclopropyl]methanamine
CID 117320792
[1-(4-ethoxy-3-methoxyphenyl)cyclopropyl]methanamine
CID 116989217
5-[1-(aminomethyl)cyclopropyl]-2-chloro-3-methoxyphenol
CID 84791834
(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate
CID 71331178
[1-(4-ethyl-3-fluoro-5-methoxyphenyl)cyclopropyl]methanamine
CID 117320148
[4-(3,4-dimethoxyphenyl)oxan-4-yl]methanamine;hydrochloride
CID 2852629
5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one
CID 117414699

Frequently Asked Questions

What is the IUPAC name of 5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one?
The IUPAC name of 5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one (CID 117381133) is 5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one is COc1cc(C2(CN)CC2)cc2sc(=O)oc12.
What is the InChIKey of 5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one?
The InChIKey is SFFGKQBAGCVYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-15-8-4-7(12(6-13)2-3-12)5-9-10(8)16-11(14)17-9/h4-5H,2-3,6,13H2,1H3.
What are the key properties of 5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one?
5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one has a molecular weight of 251.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117381133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).