1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone

C14H19BrOS — CID 102826473

IUPAC1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone
SMILESCc1sc(C(=O)CC2CCCCCC2)cc1Br
InChIInChI=1S/C14H19BrOS/c1-10-12(15)9-14(17-10)13(16)8-11-6-4-2-3-5-7-11/h9,11H,2-8H2,1H3
InChIKeySMARLNBUKWSPHL-UHFFFAOYSA-N
MW315.28 g/mol
LogP5.36
Rot. Bonds3

About 1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone

1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone (PubChem CID 102826473) has the molecular formula C14H19BrOS and a molecular weight of 315.28 g/mol. Its IUPAC name is 1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone.

Molecular Properties

Compound Name1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone
PubChem CID102826473
Molecular FormulaC14H19BrOS
Molecular Weight315.28 g/mol
Exact Mass314.03
IUPAC Name1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone
SMILESCc1sc(C(=O)CC2CCCCCC2)cc1Br
InChIInChI=1S/C14H19BrOS/c1-10-12(15)9-14(17-10)13(16)8-11-6-4-2-3-5-7-11/h9,11H,2-8H2,1H3
InChIKeySMARLNBUKWSPHL-UHFFFAOYSA-N
XLogP5.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.28
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-cyclohexylacetyl)-2-methylthiophene-3-carbaldehyde
CID 82382673
(4-bromo-5-methylthiophen-2-yl)-cycloheptylmethanone
CID 102826592
1-(3-bromo-5-methylthiophen-2-yl)-2-cyclohexylethanone
CID 65279322
1-(5-bromo-4-chlorothiophen-2-yl)-2-cyclopentylethanone
CID 80531816
2-cyclohexyl-1-(5-methylthiophen-2-yl)ethanone
CID 43160755
1-(3-bromo-5-methylthiophen-2-yl)-2-cyclobutylethanone
CID 103162515
2-cyclohexyl-1-(2,5-dibromothiophen-3-yl)ethanone
CID 43344907
1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone
CID 65439529
2-cyclopentyl-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 114969345
1-[3,5-bis(2-cyclohexylacetyl)phenyl]-2-cyclohexylethanone
CID 160549823
2-cyclohexyl-1-(2-methyl-4-pyridinyl)ethanone
CID 106754594
1-(4-bromo-5-methylthiophen-2-yl)-2-cyclopropylpropan-1-one
CID 102826568

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone?
The IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone (CID 102826473) is 1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone.
What is the SMILES notation for 1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone?
The canonical SMILES for 1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone is Cc1sc(C(=O)CC2CCCCCC2)cc1Br.
What is the InChIKey of 1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone?
The InChIKey is SMARLNBUKWSPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrOS/c1-10-12(15)9-14(17-10)13(16)8-11-6-4-2-3-5-7-11/h9,11H,2-8H2,1H3.
What are the key properties of 1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone?
1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone has a molecular weight of 315.28 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methylthiophen-2-yl)-2-cycloheptylethanone is sourced from PubChem (CID 102826473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).