2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate

C13H12N2O3S — CID 70450898

IUPAC2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate
SMILESCC1=C(OC(=O)OCCC#N)Sc2ccccc2N1
InChIInChI=1S/C13H12N2O3S/c1-9-12(18-13(16)17-8-4-7-14)19-11-6-3-2-5-10(11)15-9/h2-3,5-6,15H,4,8H2,1H3
InChIKeyPWWSBPQPVHTFCI-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.46
Rot. Bonds3

About 2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate

2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate (PubChem CID 70450898) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate.

Molecular Properties

Compound Name2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate
PubChem CID70450898
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate
SMILESCC1=C(OC(=O)OCCC#N)Sc2ccccc2N1
InChIInChI=1S/C13H12N2O3S/c1-9-12(18-13(16)17-8-4-7-14)19-11-6-3-2-5-10(11)15-9/h2-3,5-6,15H,4,8H2,1H3
InChIKeyPWWSBPQPVHTFCI-UHFFFAOYSA-N
XLogP3.46
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl [2-(methylsulfanyl)phenyl]carbamate
CID 15380830
2-[2-(Methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate
CID 138966755
2-Cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
CID 13279540
(3-benzyl-4H-1,4-benzothiazin-2-yl) ethyl carbonate
CID 70449738
(E)-ethoxy-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methanolate
CID 134096985
(2E)-2-[ethoxy(hydroxy)methylidene]-4H-1,4-benzothiazin-3-one
CID 134096986
methyl N-[2-(cyanomethylsulfanyl)phenyl]carbamate
CID 177634244

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate?
The IUPAC name of 2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate (CID 70450898) is 2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate.
What is the SMILES notation for 2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate?
The canonical SMILES for 2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate is CC1=C(OC(=O)OCCC#N)Sc2ccccc2N1.
What is the InChIKey of 2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate?
The InChIKey is PWWSBPQPVHTFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-9-12(18-13(16)17-8-4-7-14)19-11-6-3-2-5-10(11)15-9/h2-3,5-6,15H,4,8H2,1H3.
What are the key properties of 2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate?
2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate has a molecular weight of 276.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl (3-methyl-4H-1,4-benzothiazin-2-yl) carbonate is sourced from PubChem (CID 70450898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).