3-chloro-4-cyclohexylsulfanylbenzaldehyde

C13H15ClOS — CID 81159217

IUPAC3-chloro-4-cyclohexylsulfanylbenzaldehyde
SMILESO=Cc1ccc(SC2CCCCC2)c(Cl)c1
InChIInChI=1S/C13H15ClOS/c14-12-8-10(9-15)6-7-13(12)16-11-4-2-1-3-5-11/h6-9,11H,1-5H2
InChIKeyDZDCFGRCYTYLHC-UHFFFAOYSA-N
MW254.78 g/mol
LogP4.58
Rot. Bonds3

About 3-chloro-4-cyclohexylsulfanylbenzaldehyde

3-chloro-4-cyclohexylsulfanylbenzaldehyde (PubChem CID 81159217) has the molecular formula C13H15ClOS and a molecular weight of 254.78 g/mol. Its IUPAC name is 3-chloro-4-cyclohexylsulfanylbenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-cyclohexylsulfanylbenzaldehyde
PubChem CID81159217
Molecular FormulaC13H15ClOS
Molecular Weight254.78 g/mol
Exact Mass254.05
IUPAC Name3-chloro-4-cyclohexylsulfanylbenzaldehyde
SMILESO=Cc1ccc(SC2CCCCC2)c(Cl)c1
InChIInChI=1S/C13H15ClOS/c14-12-8-10(9-15)6-7-13(12)16-11-4-2-1-3-5-11/h6-9,11H,1-5H2
InChIKeyDZDCFGRCYTYLHC-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.78
LogP ≤ 54.58
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 3-chloro-4-cyclohexylsulfanylbenzaldehyde?
The IUPAC name of 3-chloro-4-cyclohexylsulfanylbenzaldehyde (CID 81159217) is 3-chloro-4-cyclohexylsulfanylbenzaldehyde.
What is the SMILES notation for 3-chloro-4-cyclohexylsulfanylbenzaldehyde?
The canonical SMILES for 3-chloro-4-cyclohexylsulfanylbenzaldehyde is O=Cc1ccc(SC2CCCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyclohexylsulfanylbenzaldehyde?
The InChIKey is DZDCFGRCYTYLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClOS/c14-12-8-10(9-15)6-7-13(12)16-11-4-2-1-3-5-11/h6-9,11H,1-5H2.
What are the key properties of 3-chloro-4-cyclohexylsulfanylbenzaldehyde?
3-chloro-4-cyclohexylsulfanylbenzaldehyde has a molecular weight of 254.78 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyclohexylsulfanylbenzaldehyde is sourced from PubChem (CID 81159217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).