1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene

C12H19O3PS2 — CID 627812

IUPAC1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene
SMILESCCCSP(=O)(OCC)Oc1ccc(SC)cc1
InChIInChI=1S/C12H19O3PS2/c1-4-10-18-16(13,14-5-2)15-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyRJOCVOGHXDEJBC-UHFFFAOYSA-N
MW306.39 g/mol
LogP5.08
Rot. Bonds8

About 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene

1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene (PubChem CID 627812) has the molecular formula C12H19O3PS2 and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene
PubChem CID627812
Molecular FormulaC12H19O3PS2
Molecular Weight306.39 g/mol
Exact Mass306.05
IUPAC Name1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene
SMILESCCCSP(=O)(OCC)Oc1ccc(SC)cc1
InChIInChI=1S/C12H19O3PS2/c1-4-10-18-16(13,14-5-2)15-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyRJOCVOGHXDEJBC-UHFFFAOYSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene?
The IUPAC name of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene (CID 627812) is 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene.
What is the SMILES notation for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene?
The canonical SMILES for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene is CCCSP(=O)(OCC)Oc1ccc(SC)cc1.
What is the InChIKey of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene?
The InChIKey is RJOCVOGHXDEJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O3PS2/c1-4-10-18-16(13,14-5-2)15-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene?
1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene has a molecular weight of 306.39 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(propylsulfanyl)phosphoryl]oxy-4-methylsulfanylbenzene is sourced from PubChem (CID 627812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).