(4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone

C13H17BrOS — CID 102826592

IUPAC(4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone
SMILESCc1sc(C(=O)C2CCCCCC2)cc1Br
InChIInChI=1S/C13H17BrOS/c1-9-11(14)8-12(16-9)13(15)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3
InChIKeyKZOPLQJDQZUYCZ-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.97
Rot. Bonds2

About (4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone

(4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone (PubChem CID 102826592) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is (4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone.

Molecular Properties

Compound Name(4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone
PubChem CID102826592
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name(4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone
SMILESCc1sc(C(=O)C2CCCCCC2)cc1Br
InChIInChI=1S/C13H17BrOS/c1-9-11(14)8-12(16-9)13(15)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3
InChIKeyKZOPLQJDQZUYCZ-UHFFFAOYSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-5-methylthiophen-2-yl)-(oxan-4-yl)methanone
CID 102826639
cyclobutyl-(4,5-dibromothiophen-2-yl)methanone
CID 80532639
(4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 102826509
1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone
CID 102826473
(4-bromo-5-methylthiophen-2-yl)-(2-methyloxolan-3-yl)methanone
CID 102826672
(5-bromothiophen-2-yl)-cyclooctylmethanone
CID 65018784
1-(4-bromo-5-methylthiophen-2-yl)-2-cyclopropylpropan-1-one
CID 102826568
3-bromo-5-cyclohexyl-2-methylthiophene
CID 102297438
(4-bromo-3,5-dimethylphenyl)-cyclohexylmethanone
CID 114329532
(4,5-dimethylthiophen-2-yl)-(3-methylcyclohexyl)methanone
CID 114976354
cyclohexyl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 114962155
(4,5-dimethylthiophen-2-yl)-(oxan-4-yl)methanone
CID 114971833

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone?
The IUPAC name of (4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone (CID 102826592) is (4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone.
What is the SMILES notation for (4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone?
The canonical SMILES for (4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone is Cc1sc(C(=O)C2CCCCCC2)cc1Br.
What is the InChIKey of (4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone?
The InChIKey is KZOPLQJDQZUYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c1-9-11(14)8-12(16-9)13(15)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3.
What are the key properties of (4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone?
(4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone has a molecular weight of 301.25 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone is sourced from PubChem (CID 102826592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).