(1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile

C9H15NO3S — CID 124675371

IUPAC(1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile
SMILESC[C@@H]1C[C@H](S(C)(=O)=O)C[C@@]1(C#N)CO
InChIInChI=1S/C9H15NO3S/c1-7-3-8(14(2,12)13)4-9(7,5-10)6-11/h7-8,11H,3-4,6H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyDORPAMJRWFTQQS-HRDYMLBCSA-N
MW217.29 g/mol
LogP0.33
Rot. Bonds2

About (1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile

(1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile (PubChem CID 124675371) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is (1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile
PubChem CID124675371
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name(1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile
SMILESC[C@@H]1C[C@H](S(C)(=O)=O)C[C@@]1(C#N)CO
InChIInChI=1S/C9H15NO3S/c1-7-3-8(14(2,12)13)4-9(7,5-10)6-11/h7-8,11H,3-4,6H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyDORPAMJRWFTQQS-HRDYMLBCSA-N
XLogP0.33
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate
CID 124746002
(1S,2R,4S)-4-ethylsulfonyl-1-(methoxymethyl)-2-methylcyclopentane-1-carbonitrile
CID 99978418
cis-(1S,3R)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile
CID 99997356
cis-(1R,3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile
CID 99997353
trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 99999413
[(3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentyl]methanol
CID 99997590
trans-(1R,2R)-1-(methoxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile
CID 99998346
ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate
CID 124748876
1-[[ethyl(methyl)amino]methyl]-2-methylsulfonylcyclopropane-1-carbonitrile
CID 165463352
cis-(1S,3R)-1-(methoxymethyl)-3-methylsulfonylcyclopentane-1-carbonitrile
CID 99997407
(1-cyano-2-iodocyclopropyl)methyl methanesulfonate
CID 87552025
[(1S,3R)-1-(aminomethyl)-3-methylsulfonylcyclopentyl]methanol
CID 99997499

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile?
The IUPAC name of (1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile (CID 124675371) is (1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile.
What is the SMILES notation for (1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile?
The canonical SMILES for (1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile is C[C@@H]1C[C@H](S(C)(=O)=O)C[C@@]1(C#N)CO.
What is the InChIKey of (1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile?
The InChIKey is DORPAMJRWFTQQS-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-7-3-8(14(2,12)13)4-9(7,5-10)6-11/h7-8,11H,3-4,6H2,1-2H3/t7-,8+,9-/m1/s1.
What are the key properties of (1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile?
(1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile has a molecular weight of 217.29 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-1-(hydroxymethyl)-2-methyl-4-methylsulfonylcyclopentane-1-carbonitrile is sourced from PubChem (CID 124675371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).