2-(2-propan-2-ylsulfanylphenyl)acetic acid

C11H14O2S — CID 12533893

IUPAC2-(2-propan-2-ylsulfanylphenyl)acetic acid
SMILESCC(C)Sc1ccccc1CC(=O)O
InChIInChI=1S/C11H14O2S/c1-8(2)14-10-6-4-3-5-9(10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyAFWVPOFNMQNBCM-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.81
Rot. Bonds4

About 2-(2-propan-2-ylsulfanylphenyl)acetic acid

2-(2-propan-2-ylsulfanylphenyl)acetic acid (PubChem CID 12533893) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(2-propan-2-ylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-propan-2-ylsulfanylphenyl)acetic acid
PubChem CID12533893
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-(2-propan-2-ylsulfanylphenyl)acetic acid
SMILESCC(C)Sc1ccccc1CC(=O)O
InChIInChI=1S/C11H14O2S/c1-8(2)14-10-6-4-3-5-9(10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyAFWVPOFNMQNBCM-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid
CID 10444309
methyl 2-(2-propan-2-ylsulfanylphenyl)acetate
CID 67952900
2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid
CID 91880343
2-(3-propan-2-ylsulfanylphenyl)acetic acid
CID 105425695
1-butyl-2-propan-2-ylsulfanylbenzene
CID 142056517
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368
CID 172781038
CID 172781038
CID 172781001
CID 172781001
2-(2-propan-2-ylphenyl)acetic acid;hydrochloride
CID 70396456
2-[2-(2-hydroxypropyl)phenyl]acetic acid
CID 117111520
2-[2-(2-fluoroethylsulfanyl)phenyl]acetic acid
CID 84680363
2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid
CID 70579669

Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(2-propan-2-ylsulfanylphenyl)acetic acid (CID 12533893) is 2-(2-propan-2-ylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(2-propan-2-ylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(2-propan-2-ylsulfanylphenyl)acetic acid is CC(C)Sc1ccccc1CC(=O)O.
What is the InChIKey of 2-(2-propan-2-ylsulfanylphenyl)acetic acid?
The InChIKey is AFWVPOFNMQNBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(2)14-10-6-4-3-5-9(10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 2-(2-propan-2-ylsulfanylphenyl)acetic acid?
2-(2-propan-2-ylsulfanylphenyl)acetic acid has a molecular weight of 210.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylsulfanylphenyl)acetic acid is sourced from PubChem (CID 12533893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).