trans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile

C6H9NO3S — CID 99998308

IUPACtrans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile
SMILESCS(=O)(=O)[C@H]1C[C@]1(C#N)CO
InChIInChI=1S/C6H9NO3S/c1-11(9,10)5-2-6(5,3-7)4-8/h5,8H,2,4H2,1H3/t5-,6-/m0/s1
InChIKeyYDEILFGJIUGEGO-WDSKDSINSA-N
MW175.21 g/mol
LogP-0.69
Rot. Bonds2

About trans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile

trans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile (PubChem CID 99998308) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is trans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile
PubChem CID99998308
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Nametrans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile
SMILESCS(=O)(=O)[C@H]1C[C@]1(C#N)CO
InChIInChI=1S/C6H9NO3S/c1-11(9,10)5-2-6(5,3-7)4-8/h5,8H,2,4H2,1H3/t5-,6-/m0/s1
InChIKeyYDEILFGJIUGEGO-WDSKDSINSA-N
XLogP-0.69
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.69
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-methylsulfonylcyclopropane-1-carbonitrile?
The IUPAC name of trans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile (CID 99998308) is trans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile is CS(=O)(=O)[C@H]1C[C@]1(C#N)CO.
What is the InChIKey of trans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile?
The InChIKey is YDEILFGJIUGEGO-WDSKDSINSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-11(9,10)5-2-6(5,3-7)4-8/h5,8H,2,4H2,1H3/t5-,6-/m0/s1.
What are the key properties of trans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile?
trans-(1S,2S)-1-(hydroxymethyl)-2-methylsulfonylcyclopropane-1-carbonitrile has a molecular weight of 175.21 g/mol, XLogP of -0.69, 2 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-methylsulfonylcyclopropane-1-carbonitrile is sourced from PubChem (CID 99998308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).