(2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate

C17H14F2O3S2 — CID 2798670

IUPAC(2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate
SMILESCCOC(=S)SCc1ccc(C(=O)Oc2ccc(F)cc2F)cc1
InChIInChI=1S/C17H14F2O3S2/c1-2-21-17(23)24-10-11-3-5-12(6-4-11)16(20)22-15-8-7-13(18)9-14(15)19/h3-9H,2,10H2,1H3
InChIKeyGWEPLCRTOVUKKU-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.74
Rot. Bonds5

About (2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate

(2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate (PubChem CID 2798670) has the molecular formula C17H14F2O3S2 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate
PubChem CID2798670
Molecular FormulaC17H14F2O3S2
Molecular Weight368.43 g/mol
Exact Mass368.04
IUPAC Name(2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate
SMILESCCOC(=S)SCc1ccc(C(=O)Oc2ccc(F)cc2F)cc1
InChIInChI=1S/C17H14F2O3S2/c1-2-21-17(23)24-10-11-3-5-12(6-4-11)16(20)22-15-8-7-13(18)9-14(15)19/h3-9H,2,10H2,1H3
InChIKeyGWEPLCRTOVUKKU-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate?
The IUPAC name of (2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate (CID 2798670) is (2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate.
What is the SMILES notation for (2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate?
The canonical SMILES for (2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate is CCOC(=S)SCc1ccc(C(=O)Oc2ccc(F)cc2F)cc1.
What is the InChIKey of (2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate?
The InChIKey is GWEPLCRTOVUKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O3S2/c1-2-21-17(23)24-10-11-3-5-12(6-4-11)16(20)22-15-8-7-13(18)9-14(15)19/h3-9H,2,10H2,1H3.
What are the key properties of (2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate?
(2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate has a molecular weight of 368.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate is sourced from PubChem (CID 2798670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).