5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one

C11H11NO3S — CID 117346588

IUPAC5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc(/C=C/CN)cc2sc(=O)oc12
InChIInChI=1S/C11H11NO3S/c1-14-8-5-7(3-2-4-12)6-9-10(8)15-11(13)16-9/h2-3,5-6H,4,12H2,1H3/b3-2+
InChIKeyJBLAPOPWPDYPIG-NSCUHMNNSA-N
MW237.28 g/mol
LogP1.84
Rot. Bonds3

About 5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one

5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one (PubChem CID 117346588) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one
PubChem CID117346588
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc(/C=C/CN)cc2sc(=O)oc12
InChIInChI=1S/C11H11NO3S/c1-14-8-5-7(3-2-4-12)6-9-10(8)15-11(13)16-9/h2-3,5-6H,4,12H2,1H3/b3-2+
InChIKeyJBLAPOPWPDYPIG-NSCUHMNNSA-N
XLogP1.84
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.84
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

5-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one
CID 117381133
5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one
CID 117354795
4-[(E)-3-aminoprop-1-enyl]-2-methoxy-6-methylphenol
CID 117283631
(E)-3-(4-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117285338
5-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-7-methoxy-1,3-benzoxathiol-2-one;dihydrochloride
CID 73449418
4-(3-aminoprop-1-enyl)-2-chloro-6-methoxyphenol
CID 169464704
5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one
CID 117414699
(E)-3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117323427
(E)-3-[3-(difluoromethyl)-4,5-dimethoxyphenyl]prop-2-en-1-amine
CID 117359380
(E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine
CID 117457050
4-[(E)-3-aminoprop-1-enyl]-2-methoxy-6-(trifluoromethyl)phenol
CID 117369569
2-(3-chlorophenyl)-4-[(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)methylidene]-5-methylpyrazol-3-one
CID 1348057

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one?
The IUPAC name of 5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one (CID 117346588) is 5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one is COc1cc(/C=C/CN)cc2sc(=O)oc12.
What is the InChIKey of 5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one?
The InChIKey is JBLAPOPWPDYPIG-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-14-8-5-7(3-2-4-12)6-9-10(8)15-11(13)16-9/h2-3,5-6H,4,12H2,1H3/b3-2+.
What are the key properties of 5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one?
5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one has a molecular weight of 237.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117346588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).