S-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate

C17H11ClF2O3S2 — CID 15260240

IUPACS-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate
SMILESCC(=O)SSC(Cl)(C(=O)c1ccc(F)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H11ClF2O3S2/c1-10(21)24-25-17(18,15(22)11-2-6-13(19)7-3-11)16(23)12-4-8-14(20)9-5-12/h2-9H,1H3
InChIKeySICWQNOQUUGDQC-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.89
Rot. Bonds6

About S-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate

S-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate (PubChem CID 15260240) has the molecular formula C17H11ClF2O3S2 and a molecular weight of 400.86 g/mol. Its IUPAC name is S-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate.

Molecular Properties

Compound NameS-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate
PubChem CID15260240
Molecular FormulaC17H11ClF2O3S2
Molecular Weight400.86 g/mol
Exact Mass399.98
IUPAC NameS-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate
SMILESCC(=O)SSC(Cl)(C(=O)c1ccc(F)cc1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H11ClF2O3S2/c1-10(21)24-25-17(18,15(22)11-2-6-13(19)7-3-11)16(23)12-4-8-14(20)9-5-12/h2-9H,1H3
InChIKeySICWQNOQUUGDQC-UHFFFAOYSA-N
XLogP4.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate?
The IUPAC name of S-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate (CID 15260240) is S-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate.
What is the SMILES notation for S-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate?
The canonical SMILES for S-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate is CC(=O)SSC(Cl)(C(=O)c1ccc(F)cc1)C(=O)c1ccc(F)cc1.
What is the InChIKey of S-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate?
The InChIKey is SICWQNOQUUGDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2O3S2/c1-10(21)24-25-17(18,15(22)11-2-6-13(19)7-3-11)16(23)12-4-8-14(20)9-5-12/h2-9H,1H3.
What are the key properties of S-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate?
S-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate has a molecular weight of 400.86 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-chloro-1,3-bis(4-fluorophenyl)-1,3-dioxopropan-2-yl]sulfanyl ethanethioate is sourced from PubChem (CID 15260240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).