(5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone

C14H19BrOS — CID 107176609

IUPAC(5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone
SMILESCc1cc(C(=O)C2CCCCC2(C)C)sc1Br
InChIInChI=1S/C14H19BrOS/c1-9-8-11(17-13(9)15)12(16)10-6-4-5-7-14(10,2)3/h8,10H,4-7H2,1-3H3
InChIKeyFTBVTQTZFZPHFU-UHFFFAOYSA-N
MW315.28 g/mol
LogP5.22
Rot. Bonds2

About (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone

(5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone (PubChem CID 107176609) has the molecular formula C14H19BrOS and a molecular weight of 315.28 g/mol. Its IUPAC name is (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone
PubChem CID107176609
Molecular FormulaC14H19BrOS
Molecular Weight315.28 g/mol
Exact Mass314.03
IUPAC Name(5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone
SMILESCc1cc(C(=O)C2CCCCC2(C)C)sc1Br
InChIInChI=1S/C14H19BrOS/c1-9-8-11(17-13(9)15)12(16)10-6-4-5-7-14(10,2)3/h8,10H,4-7H2,1-3H3
InChIKeyFTBVTQTZFZPHFU-UHFFFAOYSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.28
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone?
The IUPAC name of (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone (CID 107176609) is (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone.
What is the SMILES notation for (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone?
The canonical SMILES for (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone is Cc1cc(C(=O)C2CCCCC2(C)C)sc1Br.
What is the InChIKey of (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone?
The InChIKey is FTBVTQTZFZPHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrOS/c1-9-8-11(17-13(9)15)12(16)10-6-4-5-7-14(10,2)3/h8,10H,4-7H2,1-3H3.
What are the key properties of (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone?
(5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone has a molecular weight of 315.28 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-methylthiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone is sourced from PubChem (CID 107176609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).