2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde

C7H12OS — CID 89329105

IUPAC2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde
SMILESCC(S)C1(CC=O)CC1
InChIInChI=1S/C7H12OS/c1-6(9)7(2-3-7)4-5-8/h5-6,9H,2-4H2,1H3
InChIKeyKSYFLMNWPAOSBX-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.67
Rot. Bonds3

About 2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde

2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde (PubChem CID 89329105) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde
PubChem CID89329105
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde
SMILESCC(S)C1(CC=O)CC1
InChIInChI=1S/C7H12OS/c1-6(9)7(2-3-7)4-5-8/h5-6,9H,2-4H2,1H3
InChIKeyKSYFLMNWPAOSBX-UHFFFAOYSA-N
XLogP1.67
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde?
The IUPAC name of 2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde (CID 89329105) is 2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde.
What is the SMILES notation for 2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde?
The canonical SMILES for 2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde is CC(S)C1(CC=O)CC1.
What is the InChIKey of 2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde?
The InChIKey is KSYFLMNWPAOSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-6(9)7(2-3-7)4-5-8/h5-6,9H,2-4H2,1H3.
What are the key properties of 2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde?
2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde has a molecular weight of 144.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-sulfanylethyl)cyclopropyl]acetaldehyde is sourced from PubChem (CID 89329105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).