5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene

C13H18BrClS — CID 102765001

IUPAC5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene
SMILESCc1cc(C(Br)C2CCCCCC2)sc1Cl
InChIInChI=1S/C13H18BrClS/c1-9-8-11(16-13(9)15)12(14)10-6-4-2-3-5-7-10/h8,10,12H,2-7H2,1H3
InChIKeyVVNIULATIPTTEA-UHFFFAOYSA-N
MW321.71 g/mol
LogP6.12
Rot. Bonds2

About 5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene

5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene (PubChem CID 102765001) has the molecular formula C13H18BrClS and a molecular weight of 321.71 g/mol. Its IUPAC name is 5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene.

Molecular Properties

Compound Name5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene
PubChem CID102765001
Molecular FormulaC13H18BrClS
Molecular Weight321.71 g/mol
Exact Mass320.00
IUPAC Name5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene
SMILESCc1cc(C(Br)C2CCCCCC2)sc1Cl
InChIInChI=1S/C13H18BrClS/c1-9-8-11(16-13(9)15)12(14)10-6-4-2-3-5-7-10/h8,10,12H,2-7H2,1H3
InChIKeyVVNIULATIPTTEA-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.71
LogP ≤ 56.12
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

3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene
CID 102836764
5-[bromo-(2-methylcyclopropyl)methyl]-2-chloro-3-methylthiophene
CID 102764964
5-[2-adamantyl(bromo)methyl]-2-chloro-3-methylthiophene
CID 102765040
2-[bromo-(5-chloro-4-methylthiophen-2-yl)methyl]-3-methyloxolane
CID 102764987
2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene
CID 80534412
1-(5-chloro-4-methylthiophen-2-yl)-2-cyclopropylpropan-1-amine
CID 102763474
2-[bromo(cycloheptyl)methyl]-3,5-dimethylthiophene
CID 81157820
3-bromo-5-[bromo(cyclobutyl)methyl]-2-methylthiophene
CID 102835800
2-chloro-5-(1-chloro-2-cyclobutylethyl)-3-methylthiophene
CID 103166064
2-[bromo(cyclopentyl)methyl]-5-methylthiophene
CID 63435697
1-(5-chloro-4-methylthiophen-2-yl)-3-cyclohexyl-N-methylpropan-1-amine
CID 102763726
N-[(5-chloro-4-methylthiophen-2-yl)-cyclopropylmethyl]ethanamine
CID 102763969

Frequently Asked Questions

What is the IUPAC name of 5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene?
The IUPAC name of 5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene (CID 102765001) is 5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene.
What is the SMILES notation for 5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene?
The canonical SMILES for 5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene is Cc1cc(C(Br)C2CCCCCC2)sc1Cl.
What is the InChIKey of 5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene?
The InChIKey is VVNIULATIPTTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClS/c1-9-8-11(16-13(9)15)12(14)10-6-4-2-3-5-7-10/h8,10,12H,2-7H2,1H3.
What are the key properties of 5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene?
5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene has a molecular weight of 321.71 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(cycloheptyl)methyl]-2-chloro-3-methylthiophene is sourced from PubChem (CID 102765001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).