dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate

C19H18BrFO4S — CID 145184316

IUPACdimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Sc1ccc(C)cc1)c1ccc(Br)cc1F
InChIInChI=1S/C19H18BrFO4S/c1-11-4-7-13(8-5-11)26-17(14-9-6-12(20)10-15(14)21)16(18(22)24-2)19(23)25-3/h4-10,16-17H,1-3H3
InChIKeyZWHGLKSMMDAOLG-UHFFFAOYSA-N
MW441.32 g/mol
LogP4.69
Rot. Bonds6

About dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate

dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate (PubChem CID 145184316) has the molecular formula C19H18BrFO4S and a molecular weight of 441.32 g/mol. Its IUPAC name is dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate
PubChem CID145184316
Molecular FormulaC19H18BrFO4S
Molecular Weight441.32 g/mol
Exact Mass440.01
IUPAC Namedimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Sc1ccc(C)cc1)c1ccc(Br)cc1F
InChIInChI=1S/C19H18BrFO4S/c1-11-4-7-13(8-5-11)26-17(14-9-6-12(20)10-15(14)21)16(18(22)24-2)19(23)25-3/h4-10,16-17H,1-3H3
InChIKeyZWHGLKSMMDAOLG-UHFFFAOYSA-N
XLogP4.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-2-(benzenesulfonyl)-3-(4-bromophenyl)-2-fluoropent-4-enoate
CID 139095419
Dimethyl 2-[[4-(trifluoromethyl)phenyl]sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 58445324
Dimethyl 2-[(3,5-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 58445370
Methyl 4-((5-bromo-2-fluorophenyl)thio)cyclohexanecarboxylate
CID 121364036
Dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioate
CID 122669135
2-[(4-Bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid
CID 139368389
Ethyl 2-(4-bromophenyl)-2-phenylsulfanylacetate
CID 134843014
Methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate
CID 135006436
2-[4-[(4-Bromo-2-fluorophenyl)methylsulfanyl]phenyl]acetic acid
CID 64929553
Dimethyl 2-[(4-bromophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 71521320
Dimethyl 2-[(4-fluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 71521321
Dimethyl 2-[(3,4-difluorophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 71521322

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate?
The IUPAC name of dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate (CID 145184316) is dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate is COC(=O)C(C(=O)OC)C(Sc1ccc(C)cc1)c1ccc(Br)cc1F.
What is the InChIKey of dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate?
The InChIKey is ZWHGLKSMMDAOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFO4S/c1-11-4-7-13(8-5-11)26-17(14-9-6-12(20)10-15(14)21)16(18(22)24-2)19(23)25-3/h4-10,16-17H,1-3H3.
What are the key properties of dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate?
dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate has a molecular weight of 441.32 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate is sourced from PubChem (CID 145184316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).