hydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium

C6H9NO2PS+ — CID 57233822

IUPAChydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium
SMILESC=C(C)CC(N=C=S)[P+](=O)O
InChIInChI=1S/C6H8NO2PS/c1-5(2)3-6(7-4-11)10(8)9/h6H,1,3H2,2H3/p+1
InChIKeyICKOGCZHCJGTGO-UHFFFAOYSA-O
MW190.18 g/mol
LogP2.12
Rot. Bonds4

About hydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium

hydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium (PubChem CID 57233822) has the molecular formula C6H9NO2PS+ and a molecular weight of 190.18 g/mol. Its IUPAC name is hydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium.

Molecular Properties

Compound Namehydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium
PubChem CID57233822
Molecular FormulaC6H9NO2PS+
Molecular Weight190.18 g/mol
Exact Mass190.01
IUPAC Namehydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium
SMILESC=C(C)CC(N=C=S)[P+](=O)O
InChIInChI=1S/C6H8NO2PS/c1-5(2)3-6(7-4-11)10(8)9/h6H,1,3H2,2H3/p+1
InChIKeyICKOGCZHCJGTGO-UHFFFAOYSA-O
XLogP2.12
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium?
The IUPAC name of hydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium (CID 57233822) is hydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium.
What is the SMILES notation for hydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium?
The canonical SMILES for hydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium is C=C(C)CC(N=C=S)[P+](=O)O.
What is the InChIKey of hydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium?
The InChIKey is ICKOGCZHCJGTGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8NO2PS/c1-5(2)3-6(7-4-11)10(8)9/h6H,1,3H2,2H3/p+1.
What are the key properties of hydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium?
hydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium has a molecular weight of 190.18 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-(1-isothiocyanato-3-methylbut-3-enyl)-oxophosphanium is sourced from PubChem (CID 57233822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).