2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde

C9H16O3S — CID 144944682

IUPAC2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde
SMILESCSOC1CCC(O)(CC=O)CC1
InChIInChI=1S/C9H16O3S/c1-13-12-8-2-4-9(11,5-3-8)6-7-10/h7-8,11H,2-6H2,1H3
InChIKeyBFMYVYHBCGFIHN-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.54
Rot. Bonds4

About 2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde

2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde (PubChem CID 144944682) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde.

Molecular Properties

Compound Name2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde
PubChem CID144944682
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde
SMILESCSOC1CCC(O)(CC=O)CC1
InChIInChI=1S/C9H16O3S/c1-13-12-8-2-4-9(11,5-3-8)6-7-10/h7-8,11H,2-6H2,1H3
InChIKeyBFMYVYHBCGFIHN-UHFFFAOYSA-N
XLogP1.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde?
The IUPAC name of 2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde (CID 144944682) is 2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde.
What is the SMILES notation for 2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde?
The canonical SMILES for 2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde is CSOC1CCC(O)(CC=O)CC1.
What is the InChIKey of 2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde?
The InChIKey is BFMYVYHBCGFIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-13-12-8-2-4-9(11,5-3-8)6-7-10/h7-8,11H,2-6H2,1H3.
What are the key properties of 2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde?
2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde has a molecular weight of 204.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-4-methylsulfanyloxycyclohexyl)acetaldehyde is sourced from PubChem (CID 144944682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).