2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene

C16H16BrClS — CID 79991901

IUPAC2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene
SMILESCc1cc(C(Cl)C2CCCc3ccccc32)sc1Br
InChIInChI=1S/C16H16BrClS/c1-10-9-14(19-16(10)17)15(18)13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,9,13,15H,4,6,8H2,1H3
InChIKeyGTOMPHDOSLYMLK-UHFFFAOYSA-N
MW355.73 g/mol
LogP6.22
Rot. Bonds2

About 2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene

2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene (PubChem CID 79991901) has the molecular formula C16H16BrClS and a molecular weight of 355.73 g/mol. Its IUPAC name is 2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene.

Molecular Properties

Compound Name2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene
PubChem CID79991901
Molecular FormulaC16H16BrClS
Molecular Weight355.73 g/mol
Exact Mass353.98
IUPAC Name2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene
SMILESCc1cc(C(Cl)C2CCCc3ccccc32)sc1Br
InChIInChI=1S/C16H16BrClS/c1-10-9-14(19-16(10)17)15(18)13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,9,13,15H,4,6,8H2,1H3
InChIKeyGTOMPHDOSLYMLK-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.73
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene
CID 102764819
(4,5-dibromothiophen-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 80533090
(5-bromo-4-chlorothiophen-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 80530919
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol
CID 79991787
5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-2-bromo-3-chlorothiophene
CID 80533677
2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 79991267
5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene
CID 102836582
1-(5-bromothiophen-2-yl)-N-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 63503087
ethane;1-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 144539733
1-[chloro-(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63433876
(5-chlorothiophen-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanol
CID 62720041
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-chromen-4-yl)methanol
CID 79990942

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene?
The IUPAC name of 2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene (CID 79991901) is 2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene.
What is the SMILES notation for 2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene?
The canonical SMILES for 2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene is Cc1cc(C(Cl)C2CCCc3ccccc32)sc1Br.
What is the InChIKey of 2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene?
The InChIKey is GTOMPHDOSLYMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClS/c1-10-9-14(19-16(10)17)15(18)13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,9,13,15H,4,6,8H2,1H3.
What are the key properties of 2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene?
2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene has a molecular weight of 355.73 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene is sourced from PubChem (CID 79991901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).