2-(3-sulfanyloxycyclohexyl)acetaldehyde

C8H14O2S — CID 142936534

IUPAC2-(3-sulfanyloxycyclohexyl)acetaldehyde
SMILESO=CCC1CCCC(OS)C1
InChIInChI=1S/C8H14O2S/c9-5-4-7-2-1-3-8(6-7)10-11/h5,7-8,11H,1-4,6H2
InChIKeyBUXSLGSVCGWEGU-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.00
Rot. Bonds3

About 2-(3-sulfanyloxycyclohexyl)acetaldehyde

2-(3-sulfanyloxycyclohexyl)acetaldehyde (PubChem CID 142936534) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-(3-sulfanyloxycyclohexyl)acetaldehyde.

Molecular Properties

Compound Name2-(3-sulfanyloxycyclohexyl)acetaldehyde
PubChem CID142936534
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-(3-sulfanyloxycyclohexyl)acetaldehyde
SMILESO=CCC1CCCC(OS)C1
InChIInChI=1S/C8H14O2S/c9-5-4-7-2-1-3-8(6-7)10-11/h5,7-8,11H,1-4,6H2
InChIKeyBUXSLGSVCGWEGU-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanyloxycyclohexyl)acetaldehyde?
The IUPAC name of 2-(3-sulfanyloxycyclohexyl)acetaldehyde (CID 142936534) is 2-(3-sulfanyloxycyclohexyl)acetaldehyde.
What is the SMILES notation for 2-(3-sulfanyloxycyclohexyl)acetaldehyde?
The canonical SMILES for 2-(3-sulfanyloxycyclohexyl)acetaldehyde is O=CCC1CCCC(OS)C1.
What is the InChIKey of 2-(3-sulfanyloxycyclohexyl)acetaldehyde?
The InChIKey is BUXSLGSVCGWEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c9-5-4-7-2-1-3-8(6-7)10-11/h5,7-8,11H,1-4,6H2.
What are the key properties of 2-(3-sulfanyloxycyclohexyl)acetaldehyde?
2-(3-sulfanyloxycyclohexyl)acetaldehyde has a molecular weight of 174.26 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanyloxycyclohexyl)acetaldehyde is sourced from PubChem (CID 142936534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).