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

C13H16O3S — CID 65444144

IUPAC2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)Cc2ccccc2)CC1
InChIInChI=1S/C13H16O3S/c14-12(15)8-13(6-7-13)10-17(16)9-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,15)
InChIKeyXMVZXKXGJDFPTK-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.19
Rot. Bonds6

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

2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid (PubChem CID 65444144) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid
PubChem CID65444144
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(CS(=O)Cc2ccccc2)CC1
InChIInChI=1S/C13H16O3S/c14-12(15)8-13(6-7-13)10-17(16)9-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,15)
InChIKeyXMVZXKXGJDFPTK-UHFFFAOYSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(phenylmethoxymethylsulfinylmethyl)cyclopropyl]acetic acid
CID 102940258
2-[1-[[2-(benzylamino)-2-oxoethyl]sulfinylmethyl]cyclopropyl]acetic acid
CID 65444342
2-[1-(benzylsulfinylmethyl)cyclopropyl]acetonitrile
CID 65492221
2-[1-[(1-methylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 65442942
2-[1-[(3-bromothiophen-2-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 65442553
2-[1-(phenylmethoxymethyl)cyclopropyl]acetic acid
CID 65496133
2-[1-[(5-bromo-2-pyridinyl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 113455592
2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfinylmethyl)cyclopropyl]acetic acid
CID 79228450
2-[1-[(1-methyltriazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetic acid
CID 107052001
2-[1-[(2-phenylcyclopropyl)sulfinylmethyl]cyclopropyl]acetic acid
CID 116517936
2-[1-(pentylsulfinylmethyl)cyclopropyl]acetic acid
CID 65442352
methyl 2-[1-[(2-nitrophenyl)methylsulfinylmethyl]cyclopropyl]acetate
CID 107777796

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid (CID 65444144) is 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid is O=C(O)CC1(CS(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid?
The InChIKey is XMVZXKXGJDFPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c14-12(15)8-13(6-7-13)10-17(16)9-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,15).
What are the key properties of 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid?
2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid has a molecular weight of 252.33 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzylsulfinylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65444144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).