2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan

C32H36Br2O2S2 — CID 122576752

IUPAC2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan
SMILESCc1cc2c(-c3ccc(CCCCCCBr)o3)c(-c3ccc(CCCCCCBr)o3)c3cc(C)sc3c2s1
InChIInChI=1S/C32H36Br2O2S2/c1-21-19-25-29(27-15-13-23(35-27)11-7-3-5-9-17-33)30(26-20-22(2)38-32(26)31(25)37-21)28-16-14-24(36-28)12-8-4-6-10-18-34/h13-16,19-20H,3-12,17-18H2,1-2H3
InChIKeyLDXJIPPUTZKCBS-UHFFFAOYSA-N
MW676.58 g/mol
LogP12.25
Rot. Bonds14

About 2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan

2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan (PubChem CID 122576752) has the molecular formula C32H36Br2O2S2 and a molecular weight of 676.58 g/mol. Its IUPAC name is 2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan.

Molecular Properties

Compound Name2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan
PubChem CID122576752
Molecular FormulaC32H36Br2O2S2
Molecular Weight676.58 g/mol
Exact Mass674.05
IUPAC Name2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan
SMILESCc1cc2c(-c3ccc(CCCCCCBr)o3)c(-c3ccc(CCCCCCBr)o3)c3cc(C)sc3c2s1
InChIInChI=1S/C32H36Br2O2S2/c1-21-19-25-29(27-15-13-23(35-27)11-7-3-5-9-17-33)30(26-20-22(2)38-32(26)31(25)37-21)28-16-14-24(36-28)12-8-4-6-10-18-34/h13-16,19-20H,3-12,17-18H2,1-2H3
InChIKeyLDXJIPPUTZKCBS-UHFFFAOYSA-N
XLogP12.25
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.58
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan?
The IUPAC name of 2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan (CID 122576752) is 2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan.
What is the SMILES notation for 2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan?
The canonical SMILES for 2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan is Cc1cc2c(-c3ccc(CCCCCCBr)o3)c(-c3ccc(CCCCCCBr)o3)c3cc(C)sc3c2s1.
What is the InChIKey of 2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan?
The InChIKey is LDXJIPPUTZKCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Br2O2S2/c1-21-19-25-29(27-15-13-23(35-27)11-7-3-5-9-17-33)30(26-20-22(2)38-32(26)31(25)37-21)28-16-14-24(36-28)12-8-4-6-10-18-34/h13-16,19-20H,3-12,17-18H2,1-2H3.
What are the key properties of 2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan?
2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan has a molecular weight of 676.58 g/mol, XLogP of 12.25, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromohexyl)-5-[4-[5-(6-bromohexyl)furan-2-yl]-2,7-dimethylthieno[3,2-g][1]benzothiol-5-yl]furan is sourced from PubChem (CID 122576752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).