2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile

C10H17NO3S — CID 65493876

IUPAC2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile
SMILESCOCCCS(=O)(=O)CC1(CC#N)CC1
InChIInChI=1S/C10H17NO3S/c1-14-7-2-8-15(12,13)9-10(3-4-10)5-6-11/h2-5,7-9H2,1H3
InChIKeyRFUKNVCISRWHLO-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.13
Rot. Bonds7

About 2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile

2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile (PubChem CID 65493876) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile
PubChem CID65493876
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile
SMILESCOCCCS(=O)(=O)CC1(CC#N)CC1
InChIInChI=1S/C10H17NO3S/c1-14-7-2-8-15(12,13)9-10(3-4-10)5-6-11/h2-5,7-9H2,1H3
InChIKeyRFUKNVCISRWHLO-UHFFFAOYSA-N
XLogP1.13
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate
CID 65493455
[1-(Cyanomethyl)cyclopropyl]methyl 3-methylbutane-2-sulfonate
CID 135302882
[1-[[1-(Cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methyl methanesulfonate
CID 146442129
Ethane;ethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]acetate
CID 153545146
Methyl [1-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl]cyclopropyl]methanesulfonate
CID 175185517
[[1-(Cyanomethyl)cyclopropyl]methylsulfonyl-cyclopropylmethyl] methanesulfonate
CID 179107609
5-(3-Methoxypropylsulfonyl)pentanenitrile
CID 63001743
3-(3-Methoxypropylsulfonyl)pentanenitrile
CID 64692052
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile (CID 65493876) is 2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile is COCCCS(=O)(=O)CC1(CC#N)CC1.
What is the InChIKey of 2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile?
The InChIKey is RFUKNVCISRWHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-14-7-2-8-15(12,13)9-10(3-4-10)5-6-11/h2-5,7-9H2,1H3.
What are the key properties of 2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile?
2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile has a molecular weight of 231.32 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxypropylsulfonylmethyl)cyclopropyl]acetonitrile is sourced from PubChem (CID 65493876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).