methyl 4-cyano-3-ethyl-2-sulfanylbenzoate

C11H11NO2S — CID 134613515

IUPACmethyl 4-cyano-3-ethyl-2-sulfanylbenzoate
SMILESCCc1c(C#N)ccc(C(=O)OC)c1S
InChIInChI=1S/C11H11NO2S/c1-3-8-7(6-12)4-5-9(10(8)15)11(13)14-2/h4-5,15H,3H2,1-2H3
InChIKeyNQVDVOYNCFVNSK-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.20
Rot. Bonds2

About methyl 4-cyano-3-ethyl-2-sulfanylbenzoate

methyl 4-cyano-3-ethyl-2-sulfanylbenzoate (PubChem CID 134613515) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 4-cyano-3-ethyl-2-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-cyano-3-ethyl-2-sulfanylbenzoate
PubChem CID134613515
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Namemethyl 4-cyano-3-ethyl-2-sulfanylbenzoate
SMILESCCc1c(C#N)ccc(C(=O)OC)c1S
InChIInChI=1S/C11H11NO2S/c1-3-8-7(6-12)4-5-9(10(8)15)11(13)14-2/h4-5,15H,3H2,1-2H3
InChIKeyNQVDVOYNCFVNSK-UHFFFAOYSA-N
XLogP2.20
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
CID 134646409
methyl 3-(bromomethyl)-4-cyano-2-ethylbenzoate
CID 131466816
methyl 3-bromo-4-cyano-2-ethylbenzoate
CID 131265914
methyl 4-cyano-2-ethyl-3-nitrobenzoate
CID 134613560
4-acetyl-2-ethyl-3-methoxybenzonitrile
CID 131616329
4-cyano-2-ethyl-3-sulfanylbenzoic acid
CID 118799637
methyl 6-cyano-2,3-diethylbenzoate
CID 134613355
methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
CID 134647943
methyl 3-(bromomethyl)-4-cyano-2-methoxybenzoate
CID 131299469
methyl 3-cyano-4-methyl-2-sulfanylbenzoate
CID 130779310
methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
CID 134613772
methyl 2-cyano-3-ethyl-4-methoxybenzoate
CID 134614049

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-ethyl-2-sulfanylbenzoate?
The IUPAC name of methyl 4-cyano-3-ethyl-2-sulfanylbenzoate (CID 134613515) is methyl 4-cyano-3-ethyl-2-sulfanylbenzoate.
What is the SMILES notation for methyl 4-cyano-3-ethyl-2-sulfanylbenzoate?
The canonical SMILES for methyl 4-cyano-3-ethyl-2-sulfanylbenzoate is CCc1c(C#N)ccc(C(=O)OC)c1S.
What is the InChIKey of methyl 4-cyano-3-ethyl-2-sulfanylbenzoate?
The InChIKey is NQVDVOYNCFVNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-3-8-7(6-12)4-5-9(10(8)15)11(13)14-2/h4-5,15H,3H2,1-2H3.
What are the key properties of methyl 4-cyano-3-ethyl-2-sulfanylbenzoate?
methyl 4-cyano-3-ethyl-2-sulfanylbenzoate has a molecular weight of 221.28 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-ethyl-2-sulfanylbenzoate is sourced from PubChem (CID 134613515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).