2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid

C20H21BrO2S — CID 67168265

IUPAC2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid
SMILESCCC(C(=O)O)c1ccc2c(c1)/C(=C\CCBr)c1sccc1CC2
InChIInChI=1S/C20H21BrO2S/c1-2-16(20(22)23)15-8-6-13-5-7-14-9-11-24-19(14)17(4-3-10-21)18(13)12-15/h4,6,8-9,11-12,16H,2-3,5,7,10H2,1H3,(H,22,23)/b17-4+
InChIKeyRWRNTBQTEHIRCN-HAVNEIBRSA-N
MW405.36 g/mol
LogP5.64
Rot. Bonds5

About 2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid

2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid (PubChem CID 67168265) has the molecular formula C20H21BrO2S and a molecular weight of 405.36 g/mol. Its IUPAC name is 2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid.

Molecular Properties

Compound Name2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid
PubChem CID67168265
Molecular FormulaC20H21BrO2S
Molecular Weight405.36 g/mol
Exact Mass404.04
IUPAC Name2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid
SMILESCCC(C(=O)O)c1ccc2c(c1)/C(=C\CCBr)c1sccc1CC2
InChIInChI=1S/C20H21BrO2S/c1-2-16(20(22)23)15-8-6-13-5-7-14-9-11-24-19(14)17(4-3-10-21)18(13)12-15/h4,6,8-9,11-12,16H,2-3,5,7,10H2,1H3,(H,22,23)/b17-4+
InChIKeyRWRNTBQTEHIRCN-HAVNEIBRSA-N
XLogP5.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid?
The IUPAC name of 2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid (CID 67168265) is 2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid.
What is the SMILES notation for 2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid?
The canonical SMILES for 2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid is CCC(C(=O)O)c1ccc2c(c1)/C(=C\CCBr)c1sccc1CC2.
What is the InChIKey of 2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid?
The InChIKey is RWRNTBQTEHIRCN-HAVNEIBRSA-N. The full InChI is InChI=1S/C20H21BrO2S/c1-2-16(20(22)23)15-8-6-13-5-7-14-9-11-24-19(14)17(4-3-10-21)18(13)12-15/h4,6,8-9,11-12,16H,2-3,5,7,10H2,1H3,(H,22,23)/b17-4+.
What are the key properties of 2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid?
2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid has a molecular weight of 405.36 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(3-bromopropylidene)-4-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-13-yl]butanoic acid is sourced from PubChem (CID 67168265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).