methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate

C11H7NO3S — CID 22978657

IUPACmethyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate
SMILESCOC(=O)/C(C#N)=C1/Oc2ccccc2S1
InChIInChI=1S/C11H7NO3S/c1-14-10(13)7(6-12)11-15-8-4-2-3-5-9(8)16-11/h2-5H,1H3/b11-7-
InChIKeyIOBRRWCXBHSAMS-XFFZJAGNSA-N
MW233.25 g/mol
LogP2.08
Rot. Bonds1

About methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate

methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate (PubChem CID 22978657) has the molecular formula C11H7NO3S and a molecular weight of 233.25 g/mol. Its IUPAC name is methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate
PubChem CID22978657
Molecular FormulaC11H7NO3S
Molecular Weight233.25 g/mol
Exact Mass233.01
IUPAC Namemethyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate
SMILESCOC(=O)/C(C#N)=C1/Oc2ccccc2S1
InChIInChI=1S/C11H7NO3S/c1-14-10(13)7(6-12)11-15-8-4-2-3-5-9(8)16-11/h2-5H,1H3/b11-7-
InChIKeyIOBRRWCXBHSAMS-XFFZJAGNSA-N
XLogP2.08
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 6822789
methyl (2Z)-2-cyano-2-(4-phenyl-2H-thiadiazol-5-ylidene)acetate
CID 13021980
methyl 2-cyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-[10-(1-isocyano-2-methoxy-2-oxoethylidene)anthracen-9-ylidene]acetate;methyl 2-isocyano-2-(10-oxoanthracen-9-ylidene)acetate;methyl 2-isocyano-2-(10-sulfanylideneanthracen-9-ylidene)acetate;methyl 2-isocyano-2-thioxanthen-9-ylideneacetate;methyl 2-isocyano-2-xanthen-9-ylideneacetate
CID 160535993
methyl 2-cyano-2-(6-hydroxy-2-phenylchromen-4-ylidene)acetate
CID 3291845
dimethyl 2-xanthen-9-ylidenepropanedioate
CID 15263203
methyl 2-cyano-2-piperidin-4-ylideneacetate
CID 84657317
methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate
CID 76662087
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
CID 27234737
(2Z)-2-(2-oxo-1,4-benzoxathiin-3-ylidene)acetic acid
CID 84817980
methyl (2Z)-2-cyano-2-[(4Z)-4-[1-(2-methyl-5-phenylthiophen-3-yl)ethylidene]-5-oxo-3-propan-2-ylideneoxolan-2-ylidene]acetate
CID 102278607
methyl phenoxathiine-2-carboximidate
CID 71431493

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate?
The IUPAC name of methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate (CID 22978657) is methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate.
What is the SMILES notation for methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate?
The canonical SMILES for methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate is COC(=O)/C(C#N)=C1/Oc2ccccc2S1.
What is the InChIKey of methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate?
The InChIKey is IOBRRWCXBHSAMS-XFFZJAGNSA-N. The full InChI is InChI=1S/C11H7NO3S/c1-14-10(13)7(6-12)11-15-8-4-2-3-5-9(8)16-11/h2-5H,1H3/b11-7-.
What are the key properties of methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate?
methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate has a molecular weight of 233.25 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1,3-benzoxathiol-2-ylidene)-2-cyanoacetate is sourced from PubChem (CID 22978657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).