methyl 4-ethyl-2-ethylsulfanylbenzoate

C12H16O2S — CID 91876490

IUPACmethyl 4-ethyl-2-ethylsulfanylbenzoate
SMILESCCSc1cc(CC)ccc1C(=O)OC
InChIInChI=1S/C12H16O2S/c1-4-9-6-7-10(12(13)14-3)11(8-9)15-5-2/h6-8H,4-5H2,1-3H3
InChIKeyKBOVXLAIGMKYKR-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.15
Rot. Bonds4

About methyl 4-ethyl-2-ethylsulfanylbenzoate

methyl 4-ethyl-2-ethylsulfanylbenzoate (PubChem CID 91876490) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is methyl 4-ethyl-2-ethylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-ethylsulfanylbenzoate
PubChem CID91876490
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namemethyl 4-ethyl-2-ethylsulfanylbenzoate
SMILESCCSc1cc(CC)ccc1C(=O)OC
InChIInChI=1S/C12H16O2S/c1-4-9-6-7-10(12(13)14-3)11(8-9)15-5-2/h6-8H,4-5H2,1-3H3
InChIKeyKBOVXLAIGMKYKR-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193
5-ethylsulfanyl-2-methoxycarbonylbenzoic acid
CID 91876166
ethyl 2-ethylsulfanyl-4-fluorobenzoate
CID 91875883
4-ethyl-2-methoxybenzoic acid
CID 18687349
methyl 4-(4-ethylphenyl)sulfanyl-2-hydroxybenzoate
CID 91879403
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
CID 171784166
methyl 2-[(4-ethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62395969
ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
CID 91876377
methyl 2-ethyl-4-(3-hydroxypropyl)benzoate
CID 146627356
methyl 3-ethyl-5-ethylsulfanylbenzoate
CID 91876272
methyl 2-(ethyldisulfanyl)benzoate
CID 86221327

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-ethylsulfanylbenzoate?
The IUPAC name of methyl 4-ethyl-2-ethylsulfanylbenzoate (CID 91876490) is methyl 4-ethyl-2-ethylsulfanylbenzoate.
What is the SMILES notation for methyl 4-ethyl-2-ethylsulfanylbenzoate?
The canonical SMILES for methyl 4-ethyl-2-ethylsulfanylbenzoate is CCSc1cc(CC)ccc1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-ethylsulfanylbenzoate?
The InChIKey is KBOVXLAIGMKYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-9-6-7-10(12(13)14-3)11(8-9)15-5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 4-ethyl-2-ethylsulfanylbenzoate?
methyl 4-ethyl-2-ethylsulfanylbenzoate has a molecular weight of 224.32 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-ethylsulfanylbenzoate is sourced from PubChem (CID 91876490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).