(Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide

C9H12INOS — CID 134893006

IUPAC(Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide
SMILESCS/C(c1ccccc1)=[N+](/C)O.[I-]
InChIInChI=1S/C9H12NOS.HI/c1-10(11)9(12-2)8-6-4-3-5-7-8;/h3-7,11H,1-2H3;1H/q+1;/p-1/b10-9-;
InChIKeyHPGGMDINFBFGCZ-KVVVOXFISA-M
MW309.17 g/mol
LogP-1.17
Rot. Bonds1

About (Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide

(Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide (PubChem CID 134893006) has the molecular formula C9H12INOS and a molecular weight of 309.17 g/mol. Its IUPAC name is (Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide.

Molecular Properties

Compound Name(Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide
PubChem CID134893006
Molecular FormulaC9H12INOS
Molecular Weight309.17 g/mol
Exact Mass308.97
IUPAC Name(Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide
SMILESCS/C(c1ccccc1)=[N+](/C)O.[I-]
InChIInChI=1S/C9H12NOS.HI/c1-10(11)9(12-2)8-6-4-3-5-7-8;/h3-7,11H,1-2H3;1H/q+1;/p-1/b10-9-;
InChIKeyHPGGMDINFBFGCZ-KVVVOXFISA-M
XLogP-1.17
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide?
The IUPAC name of (Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide (CID 134893006) is (Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide.
What is the SMILES notation for (Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide?
The canonical SMILES for (Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide is CS/C(c1ccccc1)=[N+](/C)O.[I-].
What is the InChIKey of (Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide?
The InChIKey is HPGGMDINFBFGCZ-KVVVOXFISA-M. The full InChI is InChI=1S/C9H12NOS.HI/c1-10(11)9(12-2)8-6-4-3-5-7-8;/h3-7,11H,1-2H3;1H/q+1;/p-1/b10-9-;.
What are the key properties of (Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide?
(Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide has a molecular weight of 309.17 g/mol, XLogP of -1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-hydroxy-methyl-[methylsulfanyl(phenyl)methylidene]azanium iodide is sourced from PubChem (CID 134893006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).