2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile

C13H15NO3S — CID 65494084

IUPAC2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
SMILESCOc1ccccc1S(=O)(=O)CC1(CC#N)CC1
InChIInChI=1S/C13H15NO3S/c1-17-11-4-2-3-5-12(11)18(15,16)10-13(6-7-13)8-9-14/h2-5H,6-8,10H2,1H3
InChIKeyCNYNLJXUWGMVCX-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.16
Rot. Bonds5

About 2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile

2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile (PubChem CID 65494084) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
PubChem CID65494084
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
SMILESCOc1ccccc1S(=O)(=O)CC1(CC#N)CC1
InChIInChI=1S/C13H15NO3S/c1-17-11-4-2-3-5-12(11)18(15,16)10-13(6-7-13)8-9-14/h2-5H,6-8,10H2,1H3
InChIKeyCNYNLJXUWGMVCX-UHFFFAOYSA-N
XLogP2.16
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile (CID 65494084) is 2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile is COc1ccccc1S(=O)(=O)CC1(CC#N)CC1.
What is the InChIKey of 2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The InChIKey is CNYNLJXUWGMVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-17-11-4-2-3-5-12(11)18(15,16)10-13(6-7-13)8-9-14/h2-5H,6-8,10H2,1H3.
What are the key properties of 2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile has a molecular weight of 265.33 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65494084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).