2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid

C14H16O2S — CID 117374314

IUPAC2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccccc2SC2CC2)CC1
InChIInChI=1S/C14H16O2S/c15-13(16)9-14(7-8-14)11-3-1-2-4-12(11)17-10-5-6-10/h1-4,10H,5-9H2,(H,15,16)
InChIKeyYJHDGWOWEFYFEY-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.45
Rot. Bonds5

About 2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid

2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid (PubChem CID 117374314) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid
PubChem CID117374314
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccccc2SC2CC2)CC1
InChIInChI=1S/C14H16O2S/c15-13(16)9-14(7-8-14)11-3-1-2-4-12(11)17-10-5-6-10/h1-4,10H,5-9H2,(H,15,16)
InChIKeyYJHDGWOWEFYFEY-UHFFFAOYSA-N
XLogP3.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-fluorophenyl)cyclopropyl]acetic acid
CID 82075914
2-[1-[2-(difluoromethyl)phenyl]cyclopropyl]acetic acid
CID 84790886
2-[1-[2-(diethylamino)phenyl]cyclopropyl]acetic acid
CID 117371219
2-[1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropyl]acetic acid
CID 117107629
2-[1-(2,3-dimethylphenyl)cyclopropyl]acetic acid
CID 84777910
2-[1-[2-(1-methylazetidin-3-yl)phenyl]cyclopropyl]acetic acid
CID 117365328
2-[1-(2-methylphenyl)cyclobutyl]acetic acid
CID 83687028
2-[1-[2-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 84787394
2-[1-(2,5-difluoro-4-methylsulfanylphenyl)cyclopropyl]acetic acid
CID 117399174
2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid
CID 171318653
2-[1-(3-chloro-2-methoxyphenyl)cyclopropyl]acetic acid
CID 84800640
2-[1-(3-tert-butyl-2-hydroxyphenyl)cyclopropyl]acetic acid
CID 117373794

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid (CID 117374314) is 2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid is O=C(O)CC1(c2ccccc2SC2CC2)CC1.
What is the InChIKey of 2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid?
The InChIKey is YJHDGWOWEFYFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c15-13(16)9-14(7-8-14)11-3-1-2-4-12(11)17-10-5-6-10/h1-4,10H,5-9H2,(H,15,16).
What are the key properties of 2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid?
2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid has a molecular weight of 248.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyclopropylsulfanylphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117374314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).