1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene

C9H12ClO2PS — CID 86103206

IUPAC1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene
SMILESCCOP(C)(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClO2PS/c1-3-12-13(2,11)14-9-6-4-8(10)5-7-9/h4-7H,3H2,1-2H3
InChIKeyUHODTWUFWSVAGG-UHFFFAOYSA-N
MW250.69 g/mol
LogP4.29
Rot. Bonds4

About 1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene

1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene (PubChem CID 86103206) has the molecular formula C9H12ClO2PS and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene
PubChem CID86103206
Molecular FormulaC9H12ClO2PS
Molecular Weight250.69 g/mol
Exact Mass250.00
IUPAC Name1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene
SMILESCCOP(C)(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClO2PS/c1-3-12-13(2,11)14-9-6-4-8(10)5-7-9/h4-7H,3H2,1-2H3
InChIKeyUHODTWUFWSVAGG-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene?
The IUPAC name of 1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene (CID 86103206) is 1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene?
The canonical SMILES for 1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene is CCOP(C)(=O)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene?
The InChIKey is UHODTWUFWSVAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClO2PS/c1-3-12-13(2,11)14-9-6-4-8(10)5-7-9/h4-7H,3H2,1-2H3.
What are the key properties of 1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene?
1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene has a molecular weight of 250.69 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[ethoxy(methyl)phosphoryl]sulfanylbenzene is sourced from PubChem (CID 86103206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).