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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Related Compounds

trans-(1S,2R)-2-cyclohexylcyclopropane-1-carbaldehyde
CID 11423697
(4aR,7aR)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]thiopyran
CID 22215290
3,3a,4,5,7,7a-hexahydrothiopyrano[3,4-b]furan-2-one
CID 105431034
1,3,4,4a,5,7,8,8a-octahydrothiopyrano[4,3-b]pyridin-2-one
CID 83816303
(2S,6R)-bicyclo[2.2.1]heptane-2,6-dicarbaldehyde
CID 87172258
cis-(1S,2R)-cyclobutane-1,2-dicarbaldehyde
CID 59901887
1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]thiopyran-7-ol
CID 170085365
(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde
CID 130969396
tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate
CID 59095027
cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde
CID 125425458
5-methyl-2,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[d]thiepine
CID 14039442
1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrobenzo[8]annulene-5-carbaldehyde
CID 89125684

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).