[[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite

C11H16BrClNOPS2 — CID 54418588

IUPAC[[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite
SMILESCCP(=S)(Oc1ccc(Cl)cc1)N(SBr)C(C)C
InChIInChI=1S/C11H16BrClNOPS2/c1-4-16(17,14(18-12)9(2)3)15-11-7-5-10(13)6-8-11/h5-9H,4H2,1-3H3
InChIKeyVZEKSDOGRBVUNP-UHFFFAOYSA-N
MW388.72 g/mol
LogP5.72
Rot. Bonds6

About [[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite

[[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite (PubChem CID 54418588) has the molecular formula C11H16BrClNOPS2 and a molecular weight of 388.72 g/mol. Its IUPAC name is [[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite.

Molecular Properties

Compound Name[[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite
PubChem CID54418588
Molecular FormulaC11H16BrClNOPS2
Molecular Weight388.72 g/mol
Exact Mass386.93
IUPAC Name[[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite
SMILESCCP(=S)(Oc1ccc(Cl)cc1)N(SBr)C(C)C
InChIInChI=1S/C11H16BrClNOPS2/c1-4-16(17,14(18-12)9(2)3)15-11-7-5-10(13)6-8-11/h5-9H,4H2,1-3H3
InChIKeyVZEKSDOGRBVUNP-UHFFFAOYSA-N
XLogP5.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.72
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite?
The IUPAC name of [[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite (CID 54418588) is [[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite.
What is the SMILES notation for [[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite?
The canonical SMILES for [[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite is CCP(=S)(Oc1ccc(Cl)cc1)N(SBr)C(C)C.
What is the InChIKey of [[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite?
The InChIKey is VZEKSDOGRBVUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrClNOPS2/c1-4-16(17,14(18-12)9(2)3)15-11-7-5-10(13)6-8-11/h5-9H,4H2,1-3H3.
What are the key properties of [[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite?
[[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite has a molecular weight of 388.72 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4-chlorophenoxy)-ethylphosphinothioyl]-propan-2-ylamino] thiohypobromite is sourced from PubChem (CID 54418588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).