2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile

C9H15NO3S — CID 65492840

IUPAC2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile
SMILESCOCCS(=O)(=O)CC1(CC#N)CC1
InChIInChI=1S/C9H15NO3S/c1-13-6-7-14(11,12)8-9(2-3-9)4-5-10/h2-4,6-8H2,1H3
InChIKeyGDOXMGBTDPAUIY-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.74
Rot. Bonds6

About 2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile

2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile (PubChem CID 65492840) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile
PubChem CID65492840
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile
SMILESCOCCS(=O)(=O)CC1(CC#N)CC1
InChIInChI=1S/C9H15NO3S/c1-13-6-7-14(11,12)8-9(2-3-9)4-5-10/h2-4,6-8H2,1H3
InChIKeyGDOXMGBTDPAUIY-UHFFFAOYSA-N
XLogP0.74
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate
CID 65493455
[1-[[1-(Cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate
CID 146442129
Ethane;ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate
CID 153545146
5-(3-Methoxypropylsulfonyl)-2,2-dimethylpentanenitrile
CID 65262785
4-(3-Methoxypropylsulfonyl)-2,2-dimethylbutanenitrile
CID 65262786
5-(2-Methoxyethylsulfonyl)-2,2-dimethylpentanenitrile
CID 65263083
4-(2-Methoxyethylsulfonyl)-2,2-dimethylbutanenitrile
CID 65263131
5-(3-Methoxypropylsulfinyl)-2,2-dimethylpentanenitrile
CID 65263137
5-(2-Methoxyethylsulfinyl)-2,2-dimethylpentanenitrile
CID 65263140
4-(2-Methoxyethylsulfinyl)-2,2-dimethylbutanenitrile
CID 65263141
4-(3-Methoxypropylsulfinyl)-2,2-dimethylbutanenitrile
CID 65263186
3-(2-Ethylsulfonylethyl)oxolane-3-carbonitrile
CID 65394385

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile (CID 65492840) is 2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile is COCCS(=O)(=O)CC1(CC#N)CC1.
What is the InChIKey of 2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile?
The InChIKey is GDOXMGBTDPAUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-13-6-7-14(11,12)8-9(2-3-9)4-5-10/h2-4,6-8H2,1H3.
What are the key properties of 2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile?
2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile has a molecular weight of 217.29 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethylsulfonylmethyl)cyclopropyl]acetonitrile is sourced from PubChem (CID 65492840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).