(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate

C11H11NO5S — CID 71331178

IUPAC(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate
SMILESCOc1cc(OC(=O)N(C)C)cc2sc(=O)oc12
InChIInChI=1S/C11H11NO5S/c1-12(2)10(13)16-6-4-7(15-3)9-8(5-6)18-11(14)17-9/h4-5H,1-3H3
InChIKeyIQMQFALAHLUGNS-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.92
Rot. Bonds2

About (7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate

(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate (PubChem CID 71331178) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is (7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate
PubChem CID71331178
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate
SMILESCOc1cc(OC(=O)N(C)C)cc2sc(=O)oc12
InChIInChI=1S/C11H11NO5S/c1-12(2)10(13)16-6-4-7(15-3)9-8(5-6)18-11(14)17-9/h4-5H,1-3H3
InChIKeyIQMQFALAHLUGNS-UHFFFAOYSA-N
XLogP1.92
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'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-[1-(aminomethyl)cyclopropyl]-7-methoxy-1,3-benzoxathiol-2-one
CID 117381133
5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one
CID 117354795
[7-(4-methoxyphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 5134065
5-[(E)-3-aminoprop-1-enyl]-7-methoxy-1,3-benzoxathiol-2-one
CID 117346588
5-(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl)pyrrolidine-3-carboxylic acid
CID 117475906
5-(5-amino-1,2-oxazol-3-yl)-7-methoxy-1,3-benzoxathiol-2-one
CID 117414699
[3-acetyl-5-(dimethylcarbamoyloxy)phenyl] N,N-dimethylcarbamate
CID 11011847
[4-(1,3-benzothiazol-2-ylmethoxy)-3-methoxyphenyl] N,N-dimethylcarbamate
CID 139798289
2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid
CID 117388673
[3-methoxy-4-[methoxysulfonyloxy(dimethyl)-lambda4-sulfanyl]phenyl] N,N-dimethylcarbamate
CID 12889728
(2-hydroxy-4-methoxyphenyl) N,N-dimethylcarbamate
CID 125485691

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate?
The IUPAC name of (7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate (CID 71331178) is (7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate.
What is the SMILES notation for (7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate?
The canonical SMILES for (7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate is COc1cc(OC(=O)N(C)C)cc2sc(=O)oc12.
What is the InChIKey of (7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate?
The InChIKey is IQMQFALAHLUGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c1-12(2)10(13)16-6-4-7(15-3)9-8(5-6)18-11(14)17-9/h4-5H,1-3H3.
What are the key properties of (7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate?
(7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate has a molecular weight of 269.28 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxo-1,3-benzoxathiol-5-yl) N,N-dimethylcarbamate is sourced from PubChem (CID 71331178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).