trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

C12H13NO3S — CID 99999413

IUPACtrans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@]2(C#N)CO)cc1
InChIInChI=1S/C12H13NO3S/c1-9-2-4-10(5-3-9)17(15,16)11-6-12(11,7-13)8-14/h2-5,11,14H,6,8H2,1H3/t11-,12-/m0/s1
InChIKeyAWFQMBMWJGCKIG-RYUDHWBXSA-N
MW251.31 g/mol
LogP1.04
Rot. Bonds3

About trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile

trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (PubChem CID 99999413) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
PubChem CID99999413
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Nametrans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@]2(C#N)CO)cc1
InChIInChI=1S/C12H13NO3S/c1-9-2-4-10(5-3-9)17(15,16)11-6-12(11,7-13)8-14/h2-5,11,14H,6,8H2,1H3/t11-,12-/m0/s1
InChIKeyAWFQMBMWJGCKIG-RYUDHWBXSA-N
XLogP1.04
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The IUPAC name of trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile (CID 99999413) is trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is Cc1ccc(S(=O)(=O)[C@H]2C[C@]2(C#N)CO)cc1.
What is the InChIKey of trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
The InChIKey is AWFQMBMWJGCKIG-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-9-2-4-10(5-3-9)17(15,16)11-6-12(11,7-13)8-14/h2-5,11,14H,6,8H2,1H3/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile?
trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile has a molecular weight of 251.31 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-(hydroxymethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 99999413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).