ethyl 4-ethylsulfanyl-2-methoxybenzoate

C12H16O3S — CID 91876131

IUPACethyl 4-ethylsulfanyl-2-methoxybenzoate
SMILESCCOC(=O)c1ccc(SCC)cc1OC
InChIInChI=1S/C12H16O3S/c1-4-15-12(13)10-7-6-9(16-5-2)8-11(10)14-3/h6-8H,4-5H2,1-3H3
InChIKeyLQNDSZNPUCHKPD-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.98
Rot. Bonds5

About ethyl 4-ethylsulfanyl-2-methoxybenzoate

ethyl 4-ethylsulfanyl-2-methoxybenzoate (PubChem CID 91876131) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is ethyl 4-ethylsulfanyl-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-ethylsulfanyl-2-methoxybenzoate
PubChem CID91876131
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Nameethyl 4-ethylsulfanyl-2-methoxybenzoate
SMILESCCOC(=O)c1ccc(SCC)cc1OC
InChIInChI=1S/C12H16O3S/c1-4-15-12(13)10-7-6-9(16-5-2)8-11(10)14-3/h6-8H,4-5H2,1-3H3
InChIKeyLQNDSZNPUCHKPD-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-ethylsulfanyl-2-methylbenzoate
CID 91876396
ethyl 4-ethylsulfanyl-2-hydroxybenzoate
CID 91876432
2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
CID 91876309
2-[4-(4-ethoxycarbonyl-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879262
ethyl 2-bromo-5-ethylsulfanylbenzoate
CID 91876306
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
5-ethylsulfanyl-2-methoxybenzoic acid;methanamine
CID 166157652
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
4-ethylsulfanyl-2-methoxy-1-methylbenzene
CID 91876133
ethyl 2-methoxy-4-(2-methylpropyl)benzoate
CID 141306392
ethyl 5-amino-2-methoxybenzoate
CID 22180184
ethyl 2-chloro-4-methoxy-3-methylbenzoate
CID 164892224

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethylsulfanyl-2-methoxybenzoate?
The IUPAC name of ethyl 4-ethylsulfanyl-2-methoxybenzoate (CID 91876131) is ethyl 4-ethylsulfanyl-2-methoxybenzoate.
What is the SMILES notation for ethyl 4-ethylsulfanyl-2-methoxybenzoate?
The canonical SMILES for ethyl 4-ethylsulfanyl-2-methoxybenzoate is CCOC(=O)c1ccc(SCC)cc1OC.
What is the InChIKey of ethyl 4-ethylsulfanyl-2-methoxybenzoate?
The InChIKey is LQNDSZNPUCHKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-4-15-12(13)10-7-6-9(16-5-2)8-11(10)14-3/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 4-ethylsulfanyl-2-methoxybenzoate?
ethyl 4-ethylsulfanyl-2-methoxybenzoate has a molecular weight of 240.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethylsulfanyl-2-methoxybenzoate is sourced from PubChem (CID 91876131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).