(1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile

C12H12BrNO3S — CID 129412940

IUPAC(1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
SMILESCS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C#N)CO
InChIInChI=1S/C12H12BrNO3S/c1-18(16,17)11-10(12(11,6-14)7-15)8-2-4-9(13)5-3-8/h2-5,10-11,15H,7H2,1H3/t10-,11-,12+/m0/s1
InChIKeyYNXXMMKKIFNSKV-SDDRHHMPSA-N
MW330.20 g/mol
LogP1.46
Rot. Bonds3

About (1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile

(1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile (PubChem CID 129412940) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is (1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
PubChem CID129412940
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name(1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
SMILESCS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C#N)CO
InChIInChI=1S/C12H12BrNO3S/c1-18(16,17)11-10(12(11,6-14)7-15)8-2-4-9(13)5-3-8/h2-5,10-11,15H,7H2,1H3/t10-,11-,12+/m0/s1
InChIKeyYNXXMMKKIFNSKV-SDDRHHMPSA-N
XLogP1.46
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R)-1-(hydroxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 129412854
2-(4-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102570100
2-(4-ethylphenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 102570047
(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124859095
(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124675658
(1R,2R,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124675669
(1R,2S,3S)-2-ethylsulfonyl-3-(4-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 129413010
(1R,2R,3S)-1-(methoxymethyl)-2-methylsulfonyl-3-phenylcyclopropane-1-carbonitrile
CID 124857450
(1R,2R,3R)-2-(4-chlorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124747287
(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859197
2-(4-bromophenyl)-1-cyano-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 102569617
(1S,2R,3R)-2-(4-ethylphenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 129412994

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The IUPAC name of (1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile (CID 129412940) is (1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for (1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile is CS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C#N)CO.
What is the InChIKey of (1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
The InChIKey is YNXXMMKKIFNSKV-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c1-18(16,17)11-10(12(11,6-14)7-15)8-2-4-9(13)5-3-8/h2-5,10-11,15H,7H2,1H3/t10-,11-,12+/m0/s1.
What are the key properties of (1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile?
(1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile has a molecular weight of 330.20 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-(4-bromophenyl)-1-(hydroxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 129412940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).