2-(3-propan-2-ylsulfanylphenyl)acetic acid

C11H14O2S — CID 105425695

IUPAC2-(3-propan-2-ylsulfanylphenyl)acetic acid
SMILESCC(C)Sc1cccc(CC(=O)O)c1
InChIInChI=1S/C11H14O2S/c1-8(2)14-10-5-3-4-9(6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyBTRSNQQMEQYUIV-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.81
Rot. Bonds4

About 2-(3-propan-2-ylsulfanylphenyl)acetic acid

2-(3-propan-2-ylsulfanylphenyl)acetic acid (PubChem CID 105425695) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(3-propan-2-ylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-propan-2-ylsulfanylphenyl)acetic acid
PubChem CID105425695
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-(3-propan-2-ylsulfanylphenyl)acetic acid
SMILESCC(C)Sc1cccc(CC(=O)O)c1
InChIInChI=1S/C11H14O2S/c1-8(2)14-10-5-3-4-9(6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyBTRSNQQMEQYUIV-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-[3-(difluoromethylsulfanyl)phenyl]acetic acid
CID 117310720
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968
2-(2-propan-2-ylsulfanylphenyl)acetic acid
CID 12533893
2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105
2-[3-(3-methylbutan-2-yl)phenyl]acetic acid
CID 115024785
2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
CID 91875732
6-(3-propan-2-ylsulfanylphenyl)hexanal
CID 54332377
2,2-difluoro-2-(3-propan-2-ylsulfanylphenyl)acetic acid
CID 105425708
2-(3-benzylphenyl)acetic acid
CID 22590987
2-[3-(2-phenylethynyl)phenyl]acetic acid
CID 69085566
1-(3-methylsulfanylphenyl)propan-2-one
CID 53248151
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383

Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-ylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(3-propan-2-ylsulfanylphenyl)acetic acid (CID 105425695) is 2-(3-propan-2-ylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(3-propan-2-ylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(3-propan-2-ylsulfanylphenyl)acetic acid is CC(C)Sc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-(3-propan-2-ylsulfanylphenyl)acetic acid?
The InChIKey is BTRSNQQMEQYUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(2)14-10-5-3-4-9(6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 2-(3-propan-2-ylsulfanylphenyl)acetic acid?
2-(3-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-(3-propan-2-ylsulfanylphenyl)acetic acid is sourced from PubChem (CID 105425695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).