5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene

C13H16Br2S — CID 102836130

IUPAC5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene
SMILESCc1sc(C(Br)C2C3CCCCC32)cc1Br
InChIInChI=1S/C13H16Br2S/c1-7-10(14)6-11(16-7)13(15)12-8-4-2-3-5-9(8)12/h6,8-9,12-13H,2-5H2,1H3
InChIKeyUGZOIMRFKYXLTB-UHFFFAOYSA-N
MW364.15 g/mol
LogP5.69
Rot. Bonds2

About 5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene

5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene (PubChem CID 102836130) has the molecular formula C13H16Br2S and a molecular weight of 364.15 g/mol. Its IUPAC name is 5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene.

Molecular Properties

Compound Name5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene
PubChem CID102836130
Molecular FormulaC13H16Br2S
Molecular Weight364.15 g/mol
Exact Mass361.93
IUPAC Name5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene
SMILESCc1sc(C(Br)C2C3CCCCC32)cc1Br
InChIInChI=1S/C13H16Br2S/c1-7-10(14)6-11(16-7)13(15)12-8-4-2-3-5-9(8)12/h6,8-9,12-13H,2-5H2,1H3
InChIKeyUGZOIMRFKYXLTB-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.15
LogP ≤ 55.69
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(cyclobutyl)methyl]-2-methylthiophene
CID 102835800
5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene
CID 102836034
(1R)-1-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839149
1-(4-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-amine
CID 102827024
3-bromo-5-(1-bromo-2,2-difluoroethyl)-2-methylthiophene
CID 103514682
7-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]bicyclo[4.1.0]heptane
CID 105057450
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine
CID 102827092
3-bromo-5-cyclohexyl-2-methylthiophene
CID 102297438
2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene
CID 80534412
1-(4-bromo-5-methylthiophen-2-yl)-2-cyclohexyl-N-ethylethanamine
CID 102827632
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-1-(2-methylcyclopentyl)methanamine
CID 107178270
1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine
CID 102828328

Frequently Asked Questions

What is the IUPAC name of 5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene?
The IUPAC name of 5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene (CID 102836130) is 5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene.
What is the SMILES notation for 5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene?
The canonical SMILES for 5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene is Cc1sc(C(Br)C2C3CCCCC32)cc1Br.
What is the InChIKey of 5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene?
The InChIKey is UGZOIMRFKYXLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2S/c1-7-10(14)6-11(16-7)13(15)12-8-4-2-3-5-9(8)12/h6,8-9,12-13H,2-5H2,1H3.
What are the key properties of 5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene?
5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene has a molecular weight of 364.15 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene is sourced from PubChem (CID 102836130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).