2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid

C13H15FO2S — CID 65442084

IUPAC2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2cccc(F)c2)CC1
InChIInChI=1S/C13H15FO2S/c14-11-3-1-2-10(6-11)8-17-9-13(4-5-13)7-12(15)16/h1-3,6H,4-5,7-9H2,(H,15,16)
InChIKeyGKCFQHBHAHFMNR-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.31
Rot. Bonds6

About 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442084) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442084
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2cccc(F)c2)CC1
InChIInChI=1S/C13H15FO2S/c14-11-3-1-2-10(6-11)8-17-9-13(4-5-13)7-12(15)16/h1-3,6H,4-5,7-9H2,(H,15,16)
InChIKeyGKCFQHBHAHFMNR-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441515
2-[1-[(3,4-dichlorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441505
2-[1-(2,3-dihydro-1H-inden-5-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65444095
2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442704
2-[1-(quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65441723
2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 114847713
2-[1-[(3-bromo-4-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442319
5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid
CID 117097942
2-[(3-fluorophenyl)methylsulfanyl]ethanol
CID 12779321
2-[1-[(3-fluorophenoxy)methyl]cyclopropyl]acetic acid
CID 65497401
2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443494
2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 146004495

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid (CID 65442084) is 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCc2cccc(F)c2)CC1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is GKCFQHBHAHFMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c14-11-3-1-2-10(6-11)8-17-9-13(4-5-13)7-12(15)16/h1-3,6H,4-5,7-9H2,(H,15,16).
What are the key properties of 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 254.33 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).