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

C8H11NO4S — CID 65442523

IUPAC2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid
SMILESN#CCS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C8H11NO4S/c9-3-4-14(12,13)6-8(1-2-8)5-7(10)11/h1-2,4-6H2,(H,10,11)
InChIKeyJBZOAYGWDRUPBU-UHFFFAOYSA-N
MW217.25 g/mol
LogP0.18
Rot. Bonds5

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

2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid (PubChem CID 65442523) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid
PubChem CID65442523
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid
SMILESN#CCS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C8H11NO4S/c9-3-4-14(12,13)6-8(1-2-8)5-7(10)11/h1-2,4-6H2,(H,10,11)
InChIKeyJBZOAYGWDRUPBU-UHFFFAOYSA-N
XLogP0.18
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(butylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443307
2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443321
2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65441743
2-[1-(2-ethylbutylsulfonylmethyl)cyclopropyl]acetic acid
CID 82927078
2-[1-(pyrimidin-2-ylmethylsulfonylmethyl)cyclopropyl]acetic acid
CID 65443713
2-[1-[2-(3-methylbutoxy)ethylsulfonylmethyl]cyclopropyl]acetic acid
CID 65444116
2-[1-[(5-cyano-2-fluorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65443313
2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65442535
2-[1-(chloromethyl)cyclopropyl]acetic acid
CID 55302932
2-[1-[(2,4,6-trimethylphenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65442129
2-[1-[(3,4-dichlorophenyl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65443709
2-[1-[(1-propan-2-ylpyrazol-3-yl)methylsulfonylmethyl]cyclopropyl]acetic acid
CID 65442521

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid (CID 65442523) is 2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid is N#CCS(=O)(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid?
The InChIKey is JBZOAYGWDRUPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c9-3-4-14(12,13)6-8(1-2-8)5-7(10)11/h1-2,4-6H2,(H,10,11).
What are the key properties of 2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid?
2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid has a molecular weight of 217.25 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyanomethylsulfonylmethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 65442523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).