2-(4-ethyl-3-methylsulfanylphenyl)acetic acid

C11H14O2S — CID 91880877

IUPAC2-(4-ethyl-3-methylsulfanylphenyl)acetic acid
SMILESCCc1ccc(CC(=O)O)cc1SC
InChIInChI=1S/C11H14O2S/c1-3-9-5-4-8(7-11(12)13)6-10(9)14-2/h4-6H,3,7H2,1-2H3,(H,12,13)
InChIKeyVLGHHSAQYVEGBR-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.60
Rot. Bonds4

About 2-(4-ethyl-3-methylsulfanylphenyl)acetic acid

2-(4-ethyl-3-methylsulfanylphenyl)acetic acid (PubChem CID 91880877) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(4-ethyl-3-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-ethyl-3-methylsulfanylphenyl)acetic acid
PubChem CID91880877
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-(4-ethyl-3-methylsulfanylphenyl)acetic acid
SMILESCCc1ccc(CC(=O)O)cc1SC
InChIInChI=1S/C11H14O2S/c1-3-9-5-4-8(7-11(12)13)6-10(9)14-2/h4-6H,3,7H2,1-2H3,(H,12,13)
InChIKeyVLGHHSAQYVEGBR-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethyl-3-methylsulfanylphenyl)propan-2-one
CID 118849286
2-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one
CID 131405770
6-(2-methylsulfanyl-4-nonylphenyl)hexanoic acid
CID 70413182
4-bromo-1-ethyl-2-methylsulfanylbenzene
CID 91880753
2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
CID 91880981
4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
CID 91878674
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879347
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
1-[3,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815383
2-(3-amino-4-propylphenyl)acetic acid
CID 68878432
2-(4-ethenyl-3-ethylphenyl)acetic acid
CID 143512870

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(4-ethyl-3-methylsulfanylphenyl)acetic acid (CID 91880877) is 2-(4-ethyl-3-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(4-ethyl-3-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(4-ethyl-3-methylsulfanylphenyl)acetic acid is CCc1ccc(CC(=O)O)cc1SC.
What is the InChIKey of 2-(4-ethyl-3-methylsulfanylphenyl)acetic acid?
The InChIKey is VLGHHSAQYVEGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-3-9-5-4-8(7-11(12)13)6-10(9)14-2/h4-6H,3,7H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-ethyl-3-methylsulfanylphenyl)acetic acid?
2-(4-ethyl-3-methylsulfanylphenyl)acetic acid has a molecular weight of 210.30 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 91880877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).