2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid

C13H14ClFO2S — CID 114847713

IUPAC2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C13H14ClFO2S/c14-10-2-1-9(11(15)5-10)7-18-8-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6-8H2,(H,16,17)
InChIKeyXMTVEIORACCESY-UHFFFAOYSA-N
MW288.77 g/mol
LogP3.97
Rot. Bonds6

About 2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 114847713) has the molecular formula C13H14ClFO2S and a molecular weight of 288.77 g/mol. Its IUPAC name is 2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
PubChem CID114847713
Molecular FormulaC13H14ClFO2S
Molecular Weight288.77 g/mol
Exact Mass288.04
IUPAC Name2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C13H14ClFO2S/c14-10-2-1-9(11(15)5-10)7-18-8-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6-8H2,(H,16,17)
InChIKeyXMTVEIORACCESY-UHFFFAOYSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65444079
2-[1-[(2,6-dichloro-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 106993404
2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441515
2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443101
2-[1-[(3,4-dichlorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441505
2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442084
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
2-[1-[(4-carbamoyl-2-methylphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 114479239
6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid
CID 117098066
2-[1-[(3,6-dichloro-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442094
2-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 80609738
2-[1-[(2-cyano-3-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65444084

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid (CID 114847713) is 2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is XMTVEIORACCESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2S/c14-10-2-1-9(11(15)5-10)7-18-8-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6-8H2,(H,16,17).
What are the key properties of 2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 288.77 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-2-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 114847713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).