7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol

C14H13BrOS — CID 79991787

IUPAC7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol
SMILESCc1cc(C(O)C2Cc3ccccc32)sc1Br
InChIInChI=1S/C14H13BrOS/c1-8-6-12(17-14(8)15)13(16)11-7-9-4-2-3-5-10(9)11/h2-6,11,13,16H,7H2,1H3
InChIKeyBBIFOJKPVBKONC-UHFFFAOYSA-N
MW309.23 g/mol
LogP4.19
Rot. Bonds2

About 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol

7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol (PubChem CID 79991787) has the molecular formula C14H13BrOS and a molecular weight of 309.23 g/mol. Its IUPAC name is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol.

Molecular Properties

Compound Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol
PubChem CID79991787
Molecular FormulaC14H13BrOS
Molecular Weight309.23 g/mol
Exact Mass307.99
IUPAC Name7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol
SMILESCc1cc(C(O)C2Cc3ccccc32)sc1Br
InChIInChI=1S/C14H13BrOS/c1-8-6-12(17-14(8)15)13(16)11-7-9-4-2-3-5-10(9)11/h2-6,11,13,16H,7H2,1H3
InChIKeyBBIFOJKPVBKONC-UHFFFAOYSA-N
XLogP4.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol with MolForge

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Related Compounds

(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-chromen-4-yl)methanol
CID 79990942
2-bromo-5-[chloro(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-3-methylthiophene
CID 79991901
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 105003367
5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-2-bromo-3-chlorothiophene
CID 80533677
(5-bromo-4-methylthiophen-2-yl)-cycloheptylmethanol
CID 79991365
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-methyl-3-pyridinyl)methanol
CID 66272474
2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 79991267
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3,5-difluorophenyl)methanol
CID 64986608
5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene
CID 102836582
7-bicyclo[4.2.0]octa-1,3,5-trienyl(naphthalen-2-yl)methanol
CID 64987016
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,5-dibromothiophen-3-yl)methanamine
CID 66395720
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylprop-2-en-1-ol
CID 115817464

Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol?
The IUPAC name of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol (CID 79991787) is 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol.
What is the SMILES notation for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol?
The canonical SMILES for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol is Cc1cc(C(O)C2Cc3ccccc32)sc1Br.
What is the InChIKey of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol?
The InChIKey is BBIFOJKPVBKONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrOS/c1-8-6-12(17-14(8)15)13(16)11-7-9-4-2-3-5-10(9)11/h2-6,11,13,16H,7H2,1H3.
What are the key properties of 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol?
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol has a molecular weight of 309.23 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.2.0]octa-1,3,5-trienyl-(5-bromo-4-methylthiophen-2-yl)methanol is sourced from PubChem (CID 79991787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).