cis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile

C7H11NO3S — CID 99998341

IUPACcis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile
SMILESCOC[C@]1(C#N)C[C@@H]1S(C)(=O)=O
InChIInChI=1S/C7H11NO3S/c1-11-5-7(4-8)3-6(7)12(2,9)10/h6H,3,5H2,1-2H3/t6-,7+/m0/s1
InChIKeyYFWFGVRWSVNYLA-NKWVEPMBSA-N
MW189.24 g/mol
LogP-0.04
Rot. Bonds3

About cis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile

cis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile (PubChem CID 99998341) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is cis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile
PubChem CID99998341
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Namecis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile
SMILESCOC[C@]1(C#N)C[C@@H]1S(C)(=O)=O
InChIInChI=1S/C7H11NO3S/c1-11-5-7(4-8)3-6(7)12(2,9)10/h6H,3,5H2,1-2H3/t6-,7+/m0/s1
InChIKeyYFWFGVRWSVNYLA-NKWVEPMBSA-N
XLogP-0.04
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile?
The IUPAC name of cis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile (CID 99998341) is cis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile is COC[C@]1(C#N)C[C@@H]1S(C)(=O)=O.
What is the InChIKey of cis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile?
The InChIKey is YFWFGVRWSVNYLA-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-11-5-7(4-8)3-6(7)12(2,9)10/h6H,3,5H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of cis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile?
cis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile has a molecular weight of 189.24 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 99998341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).