(2-isocyano-5-isothiocyanatophenyl)methanol

C9H6N2OS — CID 88856205

IUPAC(2-isocyano-5-isothiocyanatophenyl)methanol
SMILES[C-]#[N+]c1ccc(N=C=S)cc1CO
InChIInChI=1S/C9H6N2OS/c1-10-9-3-2-8(11-6-13)4-7(9)5-12/h2-4,12H,5H2
InChIKeyLBRHHSMITULSNW-UHFFFAOYSA-N
MW190.23 g/mol
LogP2.46
Rot. Bonds2

About (2-isocyano-5-isothiocyanatophenyl)methanol

(2-isocyano-5-isothiocyanatophenyl)methanol (PubChem CID 88856205) has the molecular formula C9H6N2OS and a molecular weight of 190.23 g/mol. Its IUPAC name is (2-isocyano-5-isothiocyanatophenyl)methanol.

Molecular Properties

Compound Name(2-isocyano-5-isothiocyanatophenyl)methanol
PubChem CID88856205
Molecular FormulaC9H6N2OS
Molecular Weight190.23 g/mol
Exact Mass190.02
IUPAC Name(2-isocyano-5-isothiocyanatophenyl)methanol
SMILES[C-]#[N+]c1ccc(N=C=S)cc1CO
InChIInChI=1S/C9H6N2OS/c1-10-9-3-2-8(11-6-13)4-7(9)5-12/h2-4,12H,5H2
InChIKeyLBRHHSMITULSNW-UHFFFAOYSA-N
XLogP2.46
TPSA36.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-isocyano-5-isothiocyanatophenyl)methanol?
The IUPAC name of (2-isocyano-5-isothiocyanatophenyl)methanol (CID 88856205) is (2-isocyano-5-isothiocyanatophenyl)methanol.
What is the SMILES notation for (2-isocyano-5-isothiocyanatophenyl)methanol?
The canonical SMILES for (2-isocyano-5-isothiocyanatophenyl)methanol is [C-]#[N+]c1ccc(N=C=S)cc1CO.
What is the InChIKey of (2-isocyano-5-isothiocyanatophenyl)methanol?
The InChIKey is LBRHHSMITULSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2OS/c1-10-9-3-2-8(11-6-13)4-7(9)5-12/h2-4,12H,5H2.
What are the key properties of (2-isocyano-5-isothiocyanatophenyl)methanol?
(2-isocyano-5-isothiocyanatophenyl)methanol has a molecular weight of 190.23 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isocyano-5-isothiocyanatophenyl)methanol is sourced from PubChem (CID 88856205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).