cyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium

C13H18NOS+ — CID 172773797

IUPACcyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium
SMILESO/C(=[NH+]\C1CCCCC1)Sc1ccccc1
InChIInChI=1S/C13H17NOS/c15-13(14-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H,14,15)/p+1
InChIKeyJWWKLULUFDIQGC-UHFFFAOYSA-O
MW236.36 g/mol
LogP2.11
Rot. Bonds2

About cyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium

cyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium (PubChem CID 172773797) has the molecular formula C13H18NOS+ and a molecular weight of 236.36 g/mol. Its IUPAC name is cyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium.

Molecular Properties

Compound Namecyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium
PubChem CID172773797
Molecular FormulaC13H18NOS+
Molecular Weight236.36 g/mol
Exact Mass236.11
IUPAC Namecyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium
SMILESO/C(=[NH+]\C1CCCCC1)Sc1ccccc1
InChIInChI=1S/C13H17NOS/c15-13(14-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H,14,15)/p+1
InChIKeyJWWKLULUFDIQGC-UHFFFAOYSA-O
XLogP2.11
TPSA34.20 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

S-phenyl cyclohexylcarbamothioate
CID 2817513
phenyl N-cyclohexylmethanimidothioate
CID 12645881
N-cyclohexyl-1-phenylsulfanylmethanimidoyl chloride
CID 134917427

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium?
The IUPAC name of cyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium (CID 172773797) is cyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium.
What is the SMILES notation for cyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium?
The canonical SMILES for cyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium is O/C(=[NH+]\C1CCCCC1)Sc1ccccc1.
What is the InChIKey of cyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium?
The InChIKey is JWWKLULUFDIQGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17NOS/c15-13(14-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2,(H,14,15)/p+1.
What are the key properties of cyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium?
cyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium has a molecular weight of 236.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[hydroxy(phenylsulfanyl)methylidene]azanium is sourced from PubChem (CID 172773797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).