2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene

C16H20Br2S4 — CID 56641526

IUPAC2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene
SMILESCCCCSc1cc(-c2cc(SCCCC)c(Br)s2)sc1Br
InChIInChI=1S/C16H20Br2S4/c1-3-5-7-19-13-9-11(21-15(13)17)12-10-14(16(18)22-12)20-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyHYQHZRZKHDYFAI-UHFFFAOYSA-N
MW500.41 g/mol
LogP8.79
Rot. Bonds9

About 2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene

2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene (PubChem CID 56641526) has the molecular formula C16H20Br2S4 and a molecular weight of 500.41 g/mol. Its IUPAC name is 2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene.

Molecular Properties

Compound Name2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene
PubChem CID56641526
Molecular FormulaC16H20Br2S4
Molecular Weight500.41 g/mol
Exact Mass497.88
IUPAC Name2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene
SMILESCCCCSc1cc(-c2cc(SCCCC)c(Br)s2)sc1Br
InChIInChI=1S/C16H20Br2S4/c1-3-5-7-19-13-9-11(21-15(13)17)12-10-14(16(18)22-12)20-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyHYQHZRZKHDYFAI-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-dibromo-2,4-bis(butylsulfanyl)benzene
CID 102375335
2-bromo-3-octylsulfanylthiophene
CID 122387808
5-bromo-2-octylsulfanylaniline
CID 43306029
2-(3-butylsulfanylthiophen-2-yl)-5-[5-(3-butylsulfanylthiophen-2-yl)thiophen-2-yl]thiophene
CID 10505776
5-bromo-2-decylsulfanylaniline
CID 55222801
1-(5-bromo-2-butylsulfanylphenyl)ethanamine
CID 82969612
1-bromo-2-pentylsulfanylbenzene
CID 91658468
1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene
CID 146260591
5-bromo-2-butylsulfanylbenzoic acid
CID 114896235
bis(5-butylsulfanylthiophen-2-yl)iodanium
CID 154075831
1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
CID 53240944
1,2,3-tris(pentylsulfanyl)-5-propylbenzene
CID 91807771

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene?
The IUPAC name of 2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene (CID 56641526) is 2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene.
What is the SMILES notation for 2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene?
The canonical SMILES for 2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene is CCCCSc1cc(-c2cc(SCCCC)c(Br)s2)sc1Br.
What is the InChIKey of 2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene?
The InChIKey is HYQHZRZKHDYFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2S4/c1-3-5-7-19-13-9-11(21-15(13)17)12-10-14(16(18)22-12)20-8-6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene?
2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene has a molecular weight of 500.41 g/mol, XLogP of 8.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-bromo-4-butylsulfanylthiophen-2-yl)-3-butylsulfanylthiophene is sourced from PubChem (CID 56641526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).