1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene

C11H16ClO3PS2 — CID 23559

IUPAC1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene
SMILESCCOP(=O)(OCC)SCSc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClO3PS2/c1-3-14-16(13,15-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyZSAZGCBSZUURAX-UHFFFAOYSA-N
MW326.81 g/mol
LogP5.30
Rot. Bonds8

About 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene

1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene (PubChem CID 23559) has the molecular formula C11H16ClO3PS2 and a molecular weight of 326.81 g/mol. Its IUPAC name is 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene
PubChem CID23559
Molecular FormulaC11H16ClO3PS2
Molecular Weight326.81 g/mol
Exact Mass326.00
IUPAC Name1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene
SMILESCCOP(=O)(OCC)SCSc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClO3PS2/c1-3-14-16(13,15-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyZSAZGCBSZUURAX-UHFFFAOYSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.81
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene?
The IUPAC name of 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene (CID 23559) is 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene?
The canonical SMILES for 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene is CCOP(=O)(OCC)SCSc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene?
The InChIKey is ZSAZGCBSZUURAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClO3PS2/c1-3-14-16(13,15-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene?
1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene has a molecular weight of 326.81 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene is sourced from PubChem (CID 23559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).