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

C13H12BrClS2 — CID 63441386

IUPAC2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESClc1ccc(C(Br)c2cc3c(s2)CCCC3)s1
InChIInChI=1S/C13H12BrClS2/c14-13(10-5-6-12(15)17-10)11-7-8-3-1-2-4-9(8)16-11/h5-7,13H,1-4H2
InChIKeyCKHWASFSGGSUFX-UHFFFAOYSA-N
MW347.73 g/mol
LogP5.83
Rot. Bonds2

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

2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 63441386) has the molecular formula C13H12BrClS2 and a molecular weight of 347.73 g/mol. Its IUPAC name is 2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID63441386
Molecular FormulaC13H12BrClS2
Molecular Weight347.73 g/mol
Exact Mass345.93
IUPAC Name2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
SMILESClc1ccc(C(Br)c2cc3c(s2)CCCC3)s1
InChIInChI=1S/C13H12BrClS2/c14-13(10-5-6-12(15)17-10)11-7-8-3-1-2-4-9(8)16-11/h5-7,13H,1-4H2
InChIKeyCKHWASFSGGSUFX-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.73
LogP ≤ 55.83
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-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63444856
1-(5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 43485370
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63443070
2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63438098
2-[bromo-(4-fluoro-3,5-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 65296618
5-[bromo-(5-chlorothiophen-2-yl)methyl]-2-chloro-3-methylthiophene
CID 102764894
2-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63530771
2-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 106880069
2-[bromo-(4-ethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene
CID 63436925
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63438030
(2,5-dichlorothiophen-3-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 63426895
1-(3-chlorothiophen-2-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 80528884

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene (CID 63441386) is 2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is Clc1ccc(C(Br)c2cc3c(s2)CCCC3)s1.
What is the InChIKey of 2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is CKHWASFSGGSUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClS2/c14-13(10-5-6-12(15)17-10)11-7-8-3-1-2-4-9(8)16-11/h5-7,13H,1-4H2.
What are the key properties of 2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene?
2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 347.73 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(5-chlorothiophen-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 63441386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).