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

C14H18O4S — CID 102940258

IUPAC2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)COCc2ccccc2)CC1
InChIInChI=1S/C14H18O4S/c15-13(16)8-14(6-7-14)10-19(17)11-18-9-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,16)
InChIKeyOHHQZKFLJDEGES-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.16
Rot. Bonds8

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

2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid (PubChem CID 102940258) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid
PubChem CID102940258
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)COCc2ccccc2)CC1
InChIInChI=1S/C14H18O4S/c15-13(16)8-14(6-7-14)10-19(17)11-18-9-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,16)
InChIKeyOHHQZKFLJDEGES-UHFFFAOYSA-N
XLogP2.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid
CID 65444144
2-[1-(phenylmethoxymethyl)cyclopropyl]acetic acid
CID 65496133
2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
CID 65444342
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid
CID 79228450
2-[1-[(2-phenylcyclopropyl)sulfinylmethyl]cyclopropyl]acetic acid
CID 116517936
2-[1-[(1-methylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 65442942
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-phenylmethoxyacetamide
CID 80711828
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 113455592
2-[1-(pentylsulfinylmethyl)cyclopropyl]acetic acid
CID 65442352
2-[4-(2-phenylethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]acetic acid
CID 101473695

Frequently Asked Questions

What is the IUPAC name of 2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid (CID 102940258) is 2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)COCc2ccccc2)CC1.
What is the InChIKey of 2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid?
The InChIKey is OHHQZKFLJDEGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c15-13(16)8-14(6-7-14)10-19(17)11-18-9-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,16).
What are the key properties of 2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid?
2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid has a molecular weight of 282.36 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 102940258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).