(E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid

C17H14Br2O3S — CID 67827593

IUPAC(E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1SCc1cc(Br)ccc1Br
InChIInChI=1S/C17H14Br2O3S/c1-22-9-14(17(20)21)13-4-2-3-5-16(13)23-10-11-8-12(18)6-7-15(11)19/h2-9H,10H2,1H3,(H,20,21)/b14-9+
InChIKeyWXSMOBLYWQNIFZ-NTEUORMPSA-N
MW458.17 g/mol
LogP5.58
Rot. Bonds6

About (E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid

(E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 67827593) has the molecular formula C17H14Br2O3S and a molecular weight of 458.17 g/mol. Its IUPAC name is (E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID67827593
Molecular FormulaC17H14Br2O3S
Molecular Weight458.17 g/mol
Exact Mass455.90
IUPAC Name(E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCO/C=C(/C(=O)O)c1ccccc1SCc1cc(Br)ccc1Br
InChIInChI=1S/C17H14Br2O3S/c1-22-9-14(17(20)21)13-4-2-3-5-16(13)23-10-11-8-12(18)6-7-15(11)19/h2-9H,10H2,1H3,(H,20,21)/b14-9+
InChIKeyWXSMOBLYWQNIFZ-NTEUORMPSA-N
XLogP5.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.17
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[2-[(2,4-dibromophenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 141005541
(E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 18650173
(E)-2-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 22849200
2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 173376695
(E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 67827424
2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid
CID 113470923
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoate
CID 54144947
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512
methyl 3-methoxy-2-[2-[(3-methoxyphenyl)methylsulfanyl]phenyl]prop-2-enoate
CID 54433299
methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
CID 54264337
(E)-2-[2-[(3,5-dichloro-4-propan-2-yloxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 69304191

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of (E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid (CID 67827593) is (E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid is CO/C=C(/C(=O)O)c1ccccc1SCc1cc(Br)ccc1Br.
What is the InChIKey of (E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is WXSMOBLYWQNIFZ-NTEUORMPSA-N. The full InChI is InChI=1S/C17H14Br2O3S/c1-22-9-14(17(20)21)13-4-2-3-5-16(13)23-10-11-8-12(18)6-7-15(11)19/h2-9H,10H2,1H3,(H,20,21)/b14-9+.
What are the key properties of (E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid?
(E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 458.17 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(2,5-dibromophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67827593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).