2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid

C14H18O2S — CID 117379802

IUPAC2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid
SMILESCSc1cc(C)c(C)c(C2(CC(=O)O)CC2)c1
InChIInChI=1S/C14H18O2S/c1-9-6-11(17-3)7-12(10(9)2)14(4-5-14)8-13(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyYRRUTUYTZWONTM-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.53
Rot. Bonds4

About 2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid

2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid (PubChem CID 117379802) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid
PubChem CID117379802
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid
SMILESCSc1cc(C)c(C)c(C2(CC(=O)O)CC2)c1
InChIInChI=1S/C14H18O2S/c1-9-6-11(17-3)7-12(10(9)2)14(4-5-14)8-13(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyYRRUTUYTZWONTM-UHFFFAOYSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(carboxymethyl)cyclopropyl]-4,5-dimethylbenzoic acid
CID 117373292
2-[1-(2,3-dimethyl-5-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117453870
2-[1-(2,3-dimethylphenyl)cyclopropyl]acetic acid
CID 84777910
2-[1-(2-chloro-3,5-dimethylphenyl)cyclopropyl]acetic acid
CID 84799380
2-[1-(4-fluoro-2,5-dimethylphenyl)cyclopropyl]acetic acid
CID 84788583
2-[1-(5-fluoro-2-methylphenyl)cyclopropyl]acetic acid
CID 84780127
2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117399174
2-[1-(2-chloro-5-hydroxy-3-methylphenyl)cyclopropyl]acetic acid
CID 84800621
2-[1-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)cyclopropyl]acetic acid
CID 117378973
2-[1-(5-bromo-2,4-dimethylphenyl)cyclopropyl]acetic acid
CID 84812580
2-[1-(2,3-dimethylphenyl)cyclopentyl]acetic acid
CID 82289741
1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopentan-1-amine
CID 117343770

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid (CID 117379802) is 2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid is CSc1cc(C)c(C)c(C2(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid?
The InChIKey is YRRUTUYTZWONTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-9-6-11(17-3)7-12(10(9)2)14(4-5-14)8-13(15)16/h6-7H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid?
2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid has a molecular weight of 250.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethyl-5-methylsulfanylphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117379802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).