2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene

C18H14BrClS — CID 79591148

IUPAC2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESClC(c1cc2c(s1)CCC2)c1ccc(Br)c2ccccc12
InChIInChI=1S/C18H14BrClS/c19-15-9-8-14(12-5-1-2-6-13(12)15)18(20)17-10-11-4-3-7-16(11)21-17/h1-2,5-6,8-10,18H,3-4,7H2
InChIKeyBPGGLFUCEVXTIM-UHFFFAOYSA-N
MW377.73 g/mol
LogP6.48
Rot. Bonds2

About 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene

2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene (PubChem CID 79591148) has the molecular formula C18H14BrClS and a molecular weight of 377.73 g/mol. Its IUPAC name is 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
PubChem CID79591148
Molecular FormulaC18H14BrClS
Molecular Weight377.73 g/mol
Exact Mass375.97
IUPAC Name2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESClC(c1cc2c(s1)CCC2)c1ccc(Br)c2ccccc12
InChIInChI=1S/C18H14BrClS/c19-15-9-8-14(12-5-1-2-6-13(12)15)18(20)17-10-11-4-3-7-16(11)21-17/h1-2,5-6,8-10,18H,3-4,7H2
InChIKeyBPGGLFUCEVXTIM-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.73
LogP ≤ 56.48
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-(2,5-dibromophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63429641
3-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1-benzothiophene
CID 63433097
2-[chloro-(2,5-dibromothiophen-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63436385
2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5-chlorothiophene
CID 79593812
5-bromo-6-[chloro(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 63447673
2-[chloro-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63430519
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63434342
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63432858
(3-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
CID 106647646
2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 79730541
3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiophene
CID 79597717
1-bromo-4-[chloro-(2,4-dichlorophenyl)methyl]naphthalene
CID 79591167

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The IUPAC name of 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene (CID 79591148) is 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The canonical SMILES for 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene is ClC(c1cc2c(s1)CCC2)c1ccc(Br)c2ccccc12.
What is the InChIKey of 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
The InChIKey is BPGGLFUCEVXTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClS/c19-15-9-8-14(12-5-1-2-6-13(12)15)18(20)17-10-11-4-3-7-16(11)21-17/h1-2,5-6,8-10,18H,3-4,7H2.
What are the key properties of 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene?
2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene has a molecular weight of 377.73 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromonaphthalen-1-yl)-chloromethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 79591148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).