(4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone

C15H21BrOS — CID 79595403

IUPAC(4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone
SMILESCC(C)(C)C1CCC(C(=O)c2cscc2Br)CC1
InChIInChI=1S/C15H21BrOS/c1-15(2,3)11-6-4-10(5-7-11)14(17)12-8-18-9-13(12)16/h8-11H,4-7H2,1-3H3
InChIKeyBPQBEWLRCFWNSE-UHFFFAOYSA-N
MW329.30 g/mol
LogP5.55
Rot. Bonds2

About (4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone

(4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone (PubChem CID 79595403) has the molecular formula C15H21BrOS and a molecular weight of 329.30 g/mol. Its IUPAC name is (4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone
PubChem CID79595403
Molecular FormulaC15H21BrOS
Molecular Weight329.30 g/mol
Exact Mass328.05
IUPAC Name(4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone
SMILESCC(C)(C)C1CCC(C(=O)c2cscc2Br)CC1
InChIInChI=1S/C15H21BrOS/c1-15(2,3)11-6-4-10(5-7-11)14(17)12-8-18-9-13(12)16/h8-11H,4-7H2,1-3H3
InChIKeyBPQBEWLRCFWNSE-UHFFFAOYSA-N
XLogP5.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.30
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone?
The IUPAC name of (4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone (CID 79595403) is (4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone.
What is the SMILES notation for (4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone?
The canonical SMILES for (4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone is CC(C)(C)C1CCC(C(=O)c2cscc2Br)CC1.
What is the InChIKey of (4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone?
The InChIKey is BPQBEWLRCFWNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrOS/c1-15(2,3)11-6-4-10(5-7-11)14(17)12-8-18-9-13(12)16/h8-11H,4-7H2,1-3H3.
What are the key properties of (4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone?
(4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone has a molecular weight of 329.30 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-3-yl)-(4-tert-butylcyclohexyl)methanone is sourced from PubChem (CID 79595403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).