2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid

C14H13BrO4S2 — CID 170873620

IUPAC2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid
SMILESCSC(=CC(=C(C(=O)O)C(=O)O)c1ccc(Br)cc1)SC
InChIInChI=1S/C14H13BrO4S2/c1-20-11(21-2)7-10(12(13(16)17)14(18)19)8-3-5-9(15)6-4-8/h3-7H,1-2H3,(H,16,17)(H,18,19)
InChIKeyFABZXOOPEKCSBQ-UHFFFAOYSA-N
MW389.29 g/mol
LogP3.94
Rot. Bonds6

About 2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid

2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid (PubChem CID 170873620) has the molecular formula C14H13BrO4S2 and a molecular weight of 389.29 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid
PubChem CID170873620
Molecular FormulaC14H13BrO4S2
Molecular Weight389.29 g/mol
Exact Mass387.94
IUPAC Name2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid
SMILESCSC(=CC(=C(C(=O)O)C(=O)O)c1ccc(Br)cc1)SC
InChIInChI=1S/C14H13BrO4S2/c1-20-11(21-2)7-10(12(13(16)17)14(18)19)8-3-5-9(15)6-4-8/h3-7H,1-2H3,(H,16,17)(H,18,19)
InChIKeyFABZXOOPEKCSBQ-UHFFFAOYSA-N
XLogP3.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-3-(4-bromophenyl)-5,5-bis(methylsulfanyl)penta-2,4-dienoate
CID 13399177
(Z)-2-(4-bromophenyl)but-2-enedioic acid
CID 11777948
benzene;1-(4-bromophenyl)ethanone
CID 174710467
(Z)-4-(4-bromophenyl)pent-3-en-2-one
CID 23336317
4-bromobenzoic acid;copper
CID 67824318
methyl 4-bromobenzenecarbodithioate
CID 14982611
(E)-1,3-bis(4-bromophenyl)but-2-en-1-one
CID 6062603
[4-[3,3-bis(methylsulfanyl)prop-2-enoyl]phenyl]carbamic acid
CID 90421488
(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 7256449
(Z)-2-(4-bromophenyl)-3-(dimethylamino)prop-2-enal
CID 13079816
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
2-(bromoamino)-1-(4-bromophenyl)ethanone
CID 86670861

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid?
The IUPAC name of 2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid (CID 170873620) is 2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid is CSC(=CC(=C(C(=O)O)C(=O)O)c1ccc(Br)cc1)SC.
What is the InChIKey of 2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid?
The InChIKey is FABZXOOPEKCSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4S2/c1-20-11(21-2)7-10(12(13(16)17)14(18)19)8-3-5-9(15)6-4-8/h3-7H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid?
2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid has a molecular weight of 389.29 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedioic acid is sourced from PubChem (CID 170873620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).