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

C13H11BrCl2S2 — CID 63444856

IUPAC2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESClc1cc(C(Br)c2cc3c(s2)CCCC3)c(Cl)s1
InChIInChI=1S/C13H11BrCl2S2/c14-12(8-6-11(15)18-13(8)16)10-5-7-3-1-2-4-9(7)17-10/h5-6,12H,1-4H2
InChIKeyIPWKAMVGPZYEDV-UHFFFAOYSA-N
MW382.18 g/mol
LogP6.48
Rot. Bonds2

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

2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 63444856) has the molecular formula C13H11BrCl2S2 and a molecular weight of 382.18 g/mol. Its IUPAC name is 2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID63444856
Molecular FormulaC13H11BrCl2S2
Molecular Weight382.18 g/mol
Exact Mass379.89
IUPAC Name2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESClc1cc(C(Br)c2cc3c(s2)CCCC3)c(Cl)s1
InChIInChI=1S/C13H11BrCl2S2/c14-12(8-6-11(15)18-13(8)16)10-5-7-3-1-2-4-9(7)17-10/h5-6,12H,1-4H2
InChIKeyIPWKAMVGPZYEDV-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.18
LogP ≤ 56.48
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

(2,5-dichlorothiophen-3-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 63426895
2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63441386
1-(2,5-dichlorothiophen-3-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 43486730
2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63438098
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63443070
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 79730614
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 65296618
5-[bromo(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-6-chloro-1,3-dihydroindol-2-one
CID 61096793
2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 106880069
(2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 107476054
5-[bromo-(2,5-dichlorothiophen-3-yl)methyl]thieno[3,2-b]thiophene
CID 80744838
2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63436925

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (CID 63444856) is 2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is Clc1cc(C(Br)c2cc3c(s2)CCCC3)c(Cl)s1.
What is the InChIKey of 2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is IPWKAMVGPZYEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2S2/c14-12(8-6-11(15)18-13(8)16)10-5-7-3-1-2-4-9(7)17-10/h5-6,12H,1-4H2.
What are the key properties of 2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 382.18 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 63444856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).