5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene

C12H14Br2S — CID 102836034

IUPAC5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene
SMILESCc1sc(C(Br)C2CC3CC3C2)cc1Br
InChIInChI=1S/C12H14Br2S/c1-6-10(13)5-11(15-6)12(14)9-3-7-2-8(7)4-9/h5,7-9,12H,2-4H2,1H3
InChIKeyQZIDQHIHTCEGHK-UHFFFAOYSA-N
MW350.12 g/mol
LogP5.30
Rot. Bonds2

About 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene

5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene (PubChem CID 102836034) has the molecular formula C12H14Br2S and a molecular weight of 350.12 g/mol. Its IUPAC name is 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene.

Molecular Properties

Compound Name5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene
PubChem CID102836034
Molecular FormulaC12H14Br2S
Molecular Weight350.12 g/mol
Exact Mass347.92
IUPAC Name5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene
SMILESCc1sc(C(Br)C2CC3CC3C2)cc1Br
InChIInChI=1S/C12H14Br2S/c1-6-10(13)5-11(15-6)12(14)9-3-7-2-8(7)4-9/h5,7-9,12H,2-4H2,1H3
InChIKeyQZIDQHIHTCEGHK-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.12
LogP ≤ 55.30
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-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene
CID 102836130
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine
CID 102827092
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine
CID 102827331
3-bromo-5-(1-bromo-2,2-difluoroethyl)-2-methylthiophene
CID 103514682
5-[2-(1-adamantyl)-1-bromoethyl]-3-bromo-2-methylthiophene
CID 102836165
(1R)-1-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839149
(4-bromo-5-methylthiophen-2-yl)-(1-methylcyclopropyl)methanamine
CID 130553169
3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene
CID 107981023
2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene
CID 80534412
1-(4-bromo-5-methylthiophen-2-yl)-2-cyclopropyl-N-ethylethanamine
CID 102827664
(4-bromo-5-methylthiophen-2-yl)-(4-ethylcyclohexyl)methanol
CID 102829789

Frequently Asked Questions

What is the IUPAC name of 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene?
The IUPAC name of 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene (CID 102836034) is 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene.
What is the SMILES notation for 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene?
The canonical SMILES for 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene is Cc1sc(C(Br)C2CC3CC3C2)cc1Br.
What is the InChIKey of 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene?
The InChIKey is QZIDQHIHTCEGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2S/c1-6-10(13)5-11(15-6)12(14)9-3-7-2-8(7)4-9/h5,7-9,12H,2-4H2,1H3.
What are the key properties of 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene?
5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene has a molecular weight of 350.12 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene is sourced from PubChem (CID 102836034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).