methyl 2H-thiazine-6-carboxylate

C6H7NO2S — CID 70277741

IUPACmethyl 2H-thiazine-6-carboxylate
SMILESCOC(=O)C1=CC=CNS1
InChIInChI=1S/C6H7NO2S/c1-9-6(8)5-3-2-4-7-10-5/h2-4,7H,1H3
InChIKeyKBSMEQUUYHPNJS-UHFFFAOYSA-N
MW157.19 g/mol
LogP0.81
Rot. Bonds1

About methyl 2H-thiazine-6-carboxylate

methyl 2H-thiazine-6-carboxylate (PubChem CID 70277741) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is methyl 2H-thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2H-thiazine-6-carboxylate
PubChem CID70277741
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Namemethyl 2H-thiazine-6-carboxylate
SMILESCOC(=O)C1=CC=CNS1
InChIInChI=1S/C6H7NO2S/c1-9-6(8)5-3-2-4-7-10-5/h2-4,7H,1H3
InChIKeyKBSMEQUUYHPNJS-UHFFFAOYSA-N
XLogP0.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E)-5-aminopenta-2,4-dienoate
CID 55285054
2H-thiazine-6-carboxylic acid
CID 22073898
sodium 2H-thiazine-6-carboxylate
CID 70281414
tert-butyl 2H-thiazine-6-carboxylate
CID 141181072
ethyl 2H-thiazine-6-carboxylate
CID 143189372
ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate
CID 144636741
formaldehyde;2H-thiazine-6-carboxylic acid
CID 174594923

Frequently Asked Questions

What is the IUPAC name of methyl 2H-thiazine-6-carboxylate?
The IUPAC name of methyl 2H-thiazine-6-carboxylate (CID 70277741) is methyl 2H-thiazine-6-carboxylate.
What is the SMILES notation for methyl 2H-thiazine-6-carboxylate?
The canonical SMILES for methyl 2H-thiazine-6-carboxylate is COC(=O)C1=CC=CNS1.
What is the InChIKey of methyl 2H-thiazine-6-carboxylate?
The InChIKey is KBSMEQUUYHPNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c1-9-6(8)5-3-2-4-7-10-5/h2-4,7H,1H3.
What are the key properties of methyl 2H-thiazine-6-carboxylate?
methyl 2H-thiazine-6-carboxylate has a molecular weight of 157.19 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2H-thiazine-6-carboxylate is sourced from PubChem (CID 70277741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).