2-cyclohexyl-2-phenylsulfanylacetaldehyde

C14H18OS — CID 14090311

IUPAC2-cyclohexyl-2-phenylsulfanylacetaldehyde
SMILESO=CC(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C14H18OS/c15-11-14(12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h2,5-6,9-12,14H,1,3-4,7-8H2
InChIKeyQEPNTDSYVUSVJN-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.93
Rot. Bonds4

About 2-cyclohexyl-2-phenylsulfanylacetaldehyde

2-cyclohexyl-2-phenylsulfanylacetaldehyde (PubChem CID 14090311) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 2-cyclohexyl-2-phenylsulfanylacetaldehyde.

Molecular Properties

Compound Name2-cyclohexyl-2-phenylsulfanylacetaldehyde
PubChem CID14090311
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name2-cyclohexyl-2-phenylsulfanylacetaldehyde
SMILESO=CC(Sc1ccccc1)C1CCCCC1
InChIInChI=1S/C14H18OS/c15-11-14(12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h2,5-6,9-12,14H,1,3-4,7-8H2
InChIKeyQEPNTDSYVUSVJN-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.93
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 2-cyclohexyl-2-phenylsulfanylacetaldehyde?
The IUPAC name of 2-cyclohexyl-2-phenylsulfanylacetaldehyde (CID 14090311) is 2-cyclohexyl-2-phenylsulfanylacetaldehyde.
What is the SMILES notation for 2-cyclohexyl-2-phenylsulfanylacetaldehyde?
The canonical SMILES for 2-cyclohexyl-2-phenylsulfanylacetaldehyde is O=CC(Sc1ccccc1)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-phenylsulfanylacetaldehyde?
The InChIKey is QEPNTDSYVUSVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c15-11-14(12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h2,5-6,9-12,14H,1,3-4,7-8H2.
What are the key properties of 2-cyclohexyl-2-phenylsulfanylacetaldehyde?
2-cyclohexyl-2-phenylsulfanylacetaldehyde has a molecular weight of 234.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-phenylsulfanylacetaldehyde is sourced from PubChem (CID 14090311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).