2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene

C13H11Br2ClS2 — CID 63436385

IUPAC2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESClC(c1cc2c(s1)CCCC2)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2ClS2/c14-11-6-8(13(15)18-11)12(16)10-5-7-3-1-2-4-9(7)17-10/h5-6,12H,1-4H2
InChIKeyYUWSTBPGOPHPCT-UHFFFAOYSA-N
MW426.63 g/mol
LogP6.54
Rot. Bonds2

About 2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene

2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 63436385) has the molecular formula C13H11Br2ClS2 and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID63436385
Molecular FormulaC13H11Br2ClS2
Molecular Weight426.63 g/mol
Exact Mass423.84
IUPAC Name2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESClC(c1cc2c(s1)CCCC2)c1cc(Br)sc1Br
InChIInChI=1S/C13H11Br2ClS2/c14-11-6-8(13(15)18-11)12(16)10-5-7-3-1-2-4-9(7)17-10/h5-6,12H,1-4H2
InChIKeyYUWSTBPGOPHPCT-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 43486870
2-[chloro-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63429641
N-[(2,5-dibromothiophen-3-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 43493157
2,3-dibromo-5-[chloro-(2,5-dibromothiophen-3-yl)methyl]thiophene
CID 80538783
2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 79730541
2-[chloro-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63430519
2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 79591148
5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 63447673
2,5-dibromo-3-[(4-bromo-5-methylthiophen-2-yl)-chloromethyl]thiophene
CID 107965047
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63432858
3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene
CID 63433097
2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63443871

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (CID 63436385) is 2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is ClC(c1cc2c(s1)CCCC2)c1cc(Br)sc1Br.
What is the InChIKey of 2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is YUWSTBPGOPHPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClS2/c14-11-6-8(13(15)18-11)12(16)10-5-7-3-1-2-4-9(7)17-10/h5-6,12H,1-4H2.
What are the key properties of 2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 426.63 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 63436385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).