methyl 4-ethenyl-3-methylsulfanylbenzoate

C11H12O2S — CID 163300966

IUPACmethyl 4-ethenyl-3-methylsulfanylbenzoate
SMILESC=Cc1ccc(C(=O)OC)cc1SC
InChIInChI=1S/C11H12O2S/c1-4-8-5-6-9(11(12)13-2)7-10(8)14-3/h4-7H,1H2,2-3H3
InChIKeyXXPCQUYZEPBSQK-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.84
Rot. Bonds3

About methyl 4-ethenyl-3-methylsulfanylbenzoate

methyl 4-ethenyl-3-methylsulfanylbenzoate (PubChem CID 163300966) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is methyl 4-ethenyl-3-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-ethenyl-3-methylsulfanylbenzoate
PubChem CID163300966
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Namemethyl 4-ethenyl-3-methylsulfanylbenzoate
SMILESC=Cc1ccc(C(=O)OC)cc1SC
InChIInChI=1S/C11H12O2S/c1-4-8-5-6-9(11(12)13-2)7-10(8)14-3/h4-7H,1H2,2-3H3
InChIKeyXXPCQUYZEPBSQK-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-chloro-4-ethenylbenzoate
CID 21360560
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
5-methoxycarbonyl-2-methylsulfanylbenzenesulfinic acid
CID 118965973
methyl 3-chlorosulfonyl-4-methylsulfanylbenzoate
CID 89176261
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl phenazine-2-carboxylate
CID 617185
methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
CID 59603330
methyl 4-formyl-3-iodobenzoate
CID 131403378
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3,4-bis(methylideneamino)benzoate
CID 123145424
methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
CID 22351628

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethenyl-3-methylsulfanylbenzoate?
The IUPAC name of methyl 4-ethenyl-3-methylsulfanylbenzoate (CID 163300966) is methyl 4-ethenyl-3-methylsulfanylbenzoate.
What is the SMILES notation for methyl 4-ethenyl-3-methylsulfanylbenzoate?
The canonical SMILES for methyl 4-ethenyl-3-methylsulfanylbenzoate is C=Cc1ccc(C(=O)OC)cc1SC.
What is the InChIKey of methyl 4-ethenyl-3-methylsulfanylbenzoate?
The InChIKey is XXPCQUYZEPBSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-4-8-5-6-9(11(12)13-2)7-10(8)14-3/h4-7H,1H2,2-3H3.
What are the key properties of methyl 4-ethenyl-3-methylsulfanylbenzoate?
methyl 4-ethenyl-3-methylsulfanylbenzoate has a molecular weight of 208.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethenyl-3-methylsulfanylbenzoate is sourced from PubChem (CID 163300966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).