2-phenylsulfanylcyclohexene-1-carbaldehyde

C13H14OS — CID 2526121

IUPAC2-phenylsulfanylcyclohexene-1-carbaldehyde
SMILESO=CC1=C(Sc2ccccc2)CCCC1
InChIInChI=1S/C13H14OS/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-3,7-8,10H,4-6,9H2
InChIKeyOJICQHXFPNCRRE-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.81
Rot. Bonds3

About 2-phenylsulfanylcyclohexene-1-carbaldehyde

2-phenylsulfanylcyclohexene-1-carbaldehyde (PubChem CID 2526121) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-phenylsulfanylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-phenylsulfanylcyclohexene-1-carbaldehyde
PubChem CID2526121
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name2-phenylsulfanylcyclohexene-1-carbaldehyde
SMILESO=CC1=C(Sc2ccccc2)CCCC1
InChIInChI=1S/C13H14OS/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-3,7-8,10H,4-6,9H2
InChIKeyOJICQHXFPNCRRE-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.81
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-phenylsulfanylcyclohexene-1-carbaldehyde?
The IUPAC name of 2-phenylsulfanylcyclohexene-1-carbaldehyde (CID 2526121) is 2-phenylsulfanylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-phenylsulfanylcyclohexene-1-carbaldehyde?
The canonical SMILES for 2-phenylsulfanylcyclohexene-1-carbaldehyde is O=CC1=C(Sc2ccccc2)CCCC1.
What is the InChIKey of 2-phenylsulfanylcyclohexene-1-carbaldehyde?
The InChIKey is OJICQHXFPNCRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-3,7-8,10H,4-6,9H2.
What are the key properties of 2-phenylsulfanylcyclohexene-1-carbaldehyde?
2-phenylsulfanylcyclohexene-1-carbaldehyde has a molecular weight of 218.32 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 2526121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).