2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole

C20H11Br3S4 — CID 122370041

IUPAC2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole
SMILESCc1ccc(-c2c3cc(Br)sc3c(-c3ccc(CBr)s3)c3cc(Br)sc23)s1
InChIInChI=1S/C20H11Br3S4/c1-9-2-4-13(24-9)17-11-6-15(22)27-20(11)18(12-7-16(23)26-19(12)17)14-5-3-10(8-21)25-14/h2-7H,8H2,1H3
InChIKeyCMISIIYFIHAGGB-UHFFFAOYSA-N
MW619.29 g/mol
LogP10.30
Rot. Bonds3

About 2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole

2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole (PubChem CID 122370041) has the molecular formula C20H11Br3S4 and a molecular weight of 619.29 g/mol. Its IUPAC name is 2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole
PubChem CID122370041
Molecular FormulaC20H11Br3S4
Molecular Weight619.29 g/mol
Exact Mass615.73
IUPAC Name2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole
SMILESCc1ccc(-c2c3cc(Br)sc3c(-c3ccc(CBr)s3)c3cc(Br)sc23)s1
InChIInChI=1S/C20H11Br3S4/c1-9-2-4-13(24-9)17-11-6-15(22)27-20(11)18(12-7-16(23)26-19(12)17)14-5-3-10(8-21)25-14/h2-7H,8H2,1H3
InChIKeyCMISIIYFIHAGGB-UHFFFAOYSA-N
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.29
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259
[5-[5-[4,8-bis(5-but-2-enylthiophen-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 159682005
[4,8-bis(5-ethylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 177425963
ethane;2-methyl-5-(5-methylthiophen-2-yl)thiophene
CID 91463281
8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole
CID 145347015
4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene
CID 132597213
[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methanol
CID 54194493
trimethyl-[7-methyl-4,5-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiol-2-yl]stannane
CID 157481440
5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane
CID 145347032
trimethyl-[methyl-[6-[5-[4-[5-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]thiophen-2-yl]-2,6-bis(trimethylstannyl)thieno[2,3-f][1]benzothiol-8-yl]thiophen-2-yl]hexyl]-trimethylsilyloxysilyl]oxysilane
CID 176786497
2-(bromomethyl)-5-(5-chlorothiophen-2-yl)thiophene
CID 69027122
1,3-bis(5-bromothiophen-2-yl)-5-(2-methylpropyl)thieno[3,4-c]pyrrole-4,6-dione;1,3-bis(5-bromothiophen-2-yl)-5-methylthieno[3,4-c]pyrrole-4,6-dione;[4,8-bis[5-(2-methylpropyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane;3-[5-[6-[5-[5-methyl-3-[5-[6-methyl-4,8-bis[5-(2-methylpropyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-4,8-bis[5-(2-methylpropyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-(2-methylpropyl)-1-(5-methylthiophen-2-yl)thieno[3,4-c]pyrrole-4,6-dione
CID 160899200

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole?
The IUPAC name of 2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole (CID 122370041) is 2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole?
The canonical SMILES for 2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole is Cc1ccc(-c2c3cc(Br)sc3c(-c3ccc(CBr)s3)c3cc(Br)sc23)s1.
What is the InChIKey of 2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole?
The InChIKey is CMISIIYFIHAGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Br3S4/c1-9-2-4-13(24-9)17-11-6-15(22)27-20(11)18(12-7-16(23)26-19(12)17)14-5-3-10(8-21)25-14/h2-7H,8H2,1H3.
What are the key properties of 2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole?
2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole has a molecular weight of 619.29 g/mol, XLogP of 10.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 122370041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).