trans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde

C8H12OS — CID 125425413

IUPACtrans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde
SMILESO=C[C@@H]1C[C@H]1[C@H]1CCSC1
InChIInChI=1S/C8H12OS/c9-4-7-3-8(7)6-1-2-10-5-6/h4,6-8H,1-3,5H2/t6-,7-,8-/m0/s1
InChIKeyFNRWFTWONOTGNL-FXQIFTODSA-N
MW156.25 g/mol
LogP1.57
Rot. Bonds2

About trans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde

trans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde (PubChem CID 125425413) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde
PubChem CID125425413
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Nametrans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde
SMILESO=C[C@@H]1C[C@H]1[C@H]1CCSC1
InChIInChI=1S/C8H12OS/c9-4-7-3-8(7)6-1-2-10-5-6/h4,6-8H,1-3,5H2/t6-,7-,8-/m0/s1
InChIKeyFNRWFTWONOTGNL-FXQIFTODSA-N
XLogP1.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde?
The IUPAC name of trans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde (CID 125425413) is trans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde?
The canonical SMILES for trans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde is O=C[C@@H]1C[C@H]1[C@H]1CCSC1.
What is the InChIKey of trans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde?
The InChIKey is FNRWFTWONOTGNL-FXQIFTODSA-N. The full InChI is InChI=1S/C8H12OS/c9-4-7-3-8(7)6-1-2-10-5-6/h4,6-8H,1-3,5H2/t6-,7-,8-/m0/s1.
What are the key properties of trans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde?
trans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde has a molecular weight of 156.25 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(3R)-thiolan-3-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 125425413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).