trans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde

C8H14O3S — CID 125425514

IUPACtrans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde
SMILESCC(C)([C@@H]1C[C@@H]1C=O)S(C)(=O)=O
InChIInChI=1S/C8H14O3S/c1-8(2,12(3,10)11)7-4-6(7)5-9/h5-7H,4H2,1-3H3/t6-,7-/m1/s1
InChIKeyIZXCZGYVCSEPIY-RNFRBKRXSA-N
MW190.26 g/mol
LogP0.64
Rot. Bonds3

About trans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde

trans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde (PubChem CID 125425514) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is trans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde
PubChem CID125425514
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Nametrans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde
SMILESCC(C)([C@@H]1C[C@@H]1C=O)S(C)(=O)=O
InChIInChI=1S/C8H14O3S/c1-8(2,12(3,10)11)7-4-6(7)5-9/h5-7H,4H2,1-3H3/t6-,7-/m1/s1
InChIKeyIZXCZGYVCSEPIY-RNFRBKRXSA-N
XLogP0.64
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde?
The IUPAC name of trans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde (CID 125425514) is trans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for trans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde?
The canonical SMILES for trans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde is CC(C)([C@@H]1C[C@@H]1C=O)S(C)(=O)=O.
What is the InChIKey of trans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde?
The InChIKey is IZXCZGYVCSEPIY-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H14O3S/c1-8(2,12(3,10)11)7-4-6(7)5-9/h5-7H,4H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of trans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde?
trans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde has a molecular weight of 190.26 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 125425514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).