(5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid

C7H14NO3PS — CID 174579863

IUPAC(5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid
SMILESCC(C)(CCCN=C=S)P(=O)(O)O
InChIInChI=1S/C7H14NO3PS/c1-7(2,12(9,10)11)4-3-5-8-6-13/h3-5H2,1-2H3,(H2,9,10,11)
InChIKeyYPGMLSMUBUAEQY-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.83
Rot. Bonds5

About (5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid

(5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid (PubChem CID 174579863) has the molecular formula C7H14NO3PS and a molecular weight of 223.23 g/mol. Its IUPAC name is (5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid
PubChem CID174579863
Molecular FormulaC7H14NO3PS
Molecular Weight223.23 g/mol
Exact Mass223.04
IUPAC Name(5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid
SMILESCC(C)(CCCN=C=S)P(=O)(O)O
InChIInChI=1S/C7H14NO3PS/c1-7(2,12(9,10)11)4-3-5-8-6-13/h3-5H2,1-2H3,(H2,9,10,11)
InChIKeyYPGMLSMUBUAEQY-UHFFFAOYSA-N
XLogP1.83
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-isothiocyanatohexan-2-ol
CID 15291783
4-isothiocyanatobutan-1-ol
CID 11018901
4-isothiocyanatobutan-2-ol
CID 130124679
1-isothiocyanatotetracosane
CID 175827875
1-isothiocyanatopentane;λ2-stannane
CID 173286662
6-isothiocyanatohexane-2-thione
CID 118473814
1-isothiocyanato-9-methylsulfonylnonane
CID 24989685
1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid
CID 175774191
diethyl-(3-isothiocyanatopropyl)-(3-methoxypropyl)azanium;trifluoromethanesulfonate
CID 161228539
trisodium;hydride;(1-hydroxy-1-phosphonoethyl)phosphonic acid
CID 173043131
6-isothiocyanatohexyl(oxo)sulfanium
CID 175238869
3-isothiocyanato-N,N-dimethylpropan-1-amine;hydrochloride
CID 17365655

Frequently Asked Questions

What is the IUPAC name of (5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid?
The IUPAC name of (5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid (CID 174579863) is (5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid.
What is the SMILES notation for (5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid?
The canonical SMILES for (5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid is CC(C)(CCCN=C=S)P(=O)(O)O.
What is the InChIKey of (5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid?
The InChIKey is YPGMLSMUBUAEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO3PS/c1-7(2,12(9,10)11)4-3-5-8-6-13/h3-5H2,1-2H3,(H2,9,10,11).
What are the key properties of (5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid?
(5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid has a molecular weight of 223.23 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-isothiocyanato-2-methylpentan-2-yl)phosphonic acid is sourced from PubChem (CID 174579863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).