[bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene

C9H12ClO2PS3 — CID 67934160

IUPAC[bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene
SMILESCSP(=O)(OC(Cl)Sc1ccccc1)SC
InChIInChI=1S/C9H12ClO2PS3/c1-14-13(11,15-2)12-9(10)16-8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyAQQWLAQXGALBOA-UHFFFAOYSA-N
MW314.82 g/mol
LogP5.15
Rot. Bonds6

About [bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene

[bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene (PubChem CID 67934160) has the molecular formula C9H12ClO2PS3 and a molecular weight of 314.82 g/mol. Its IUPAC name is [bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene.

Molecular Properties

Compound Name[bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene
PubChem CID67934160
Molecular FormulaC9H12ClO2PS3
Molecular Weight314.82 g/mol
Exact Mass313.94
IUPAC Name[bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene
SMILESCSP(=O)(OC(Cl)Sc1ccccc1)SC
InChIInChI=1S/C9H12ClO2PS3/c1-14-13(11,15-2)12-9(10)16-8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyAQQWLAQXGALBOA-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.82
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene?
The IUPAC name of [bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene (CID 67934160) is [bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene.
What is the SMILES notation for [bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene?
The canonical SMILES for [bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene is CSP(=O)(OC(Cl)Sc1ccccc1)SC.
What is the InChIKey of [bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene?
The InChIKey is AQQWLAQXGALBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClO2PS3/c1-14-13(11,15-2)12-9(10)16-8-6-4-3-5-7-8/h3-7,9H,1-2H3.
What are the key properties of [bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene?
[bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene has a molecular weight of 314.82 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(methylsulfanyl)phosphoryloxy-chloromethyl]sulfanylbenzene is sourced from PubChem (CID 67934160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).