(4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate

C10H14NOPS3 — CID 88832078

IUPAC(4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate
SMILESCC(=NP(O)(=S)S)SCc1ccc(C)cc1
InChIInChI=1S/C10H14NOPS3/c1-8-3-5-10(6-4-8)7-16-9(2)11-13(12,14)15/h3-6H,7H2,1-2H3,(H2,12,14,15)
InChIKeyURSSCTPHNZZPRZ-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.79
Rot. Bonds3

About (4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate

(4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate (PubChem CID 88832078) has the molecular formula C10H14NOPS3 and a molecular weight of 291.40 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate.

Molecular Properties

Compound Name(4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate
PubChem CID88832078
Molecular FormulaC10H14NOPS3
Molecular Weight291.40 g/mol
Exact Mass291.00
IUPAC Name(4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate
SMILESCC(=NP(O)(=S)S)SCc1ccc(C)cc1
InChIInChI=1S/C10H14NOPS3/c1-8-3-5-10(6-4-8)7-16-9(2)11-13(12,14)15/h3-6H,7H2,1-2H3,(H2,12,14,15)
InChIKeyURSSCTPHNZZPRZ-UHFFFAOYSA-N
XLogP3.79
TPSA32.59 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate?
The IUPAC name of (4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate (CID 88832078) is (4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate.
What is the SMILES notation for (4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate?
The canonical SMILES for (4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate is CC(=NP(O)(=S)S)SCc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate?
The InChIKey is URSSCTPHNZZPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NOPS3/c1-8-3-5-10(6-4-8)7-16-9(2)11-13(12,14)15/h3-6H,7H2,1-2H3,(H2,12,14,15).
What are the key properties of (4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate?
(4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate has a molecular weight of 291.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl N-[hydroxy(sulfanyl)phosphinothioyl]ethanimidothioate is sourced from PubChem (CID 88832078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).