(3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone

C16H23BrOS — CID 65279638

IUPAC(3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone
SMILESCCCCC1CCC(C(=O)c2sc(C)cc2Br)CC1
InChIInChI=1S/C16H23BrOS/c1-3-4-5-12-6-8-13(9-7-12)15(18)16-14(17)10-11(2)19-16/h10,12-13H,3-9H2,1-2H3
InChIKeyHODJKXJKQCLHRH-UHFFFAOYSA-N
MW343.33 g/mol
LogP6.00
Rot. Bonds5

About (3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone

(3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone (PubChem CID 65279638) has the molecular formula C16H23BrOS and a molecular weight of 343.33 g/mol. Its IUPAC name is (3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone.

Molecular Properties

Compound Name(3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone
PubChem CID65279638
Molecular FormulaC16H23BrOS
Molecular Weight343.33 g/mol
Exact Mass342.07
IUPAC Name(3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone
SMILESCCCCC1CCC(C(=O)c2sc(C)cc2Br)CC1
InChIInChI=1S/C16H23BrOS/c1-3-4-5-12-6-8-13(9-7-12)15(18)16-14(17)10-11(2)19-16/h10,12-13H,3-9H2,1-2H3
InChIKeyHODJKXJKQCLHRH-UHFFFAOYSA-N
XLogP6.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.33
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone?
The IUPAC name of (3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone (CID 65279638) is (3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone.
What is the SMILES notation for (3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone?
The canonical SMILES for (3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone is CCCCC1CCC(C(=O)c2sc(C)cc2Br)CC1.
What is the InChIKey of (3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone?
The InChIKey is HODJKXJKQCLHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrOS/c1-3-4-5-12-6-8-13(9-7-12)15(18)16-14(17)10-11(2)19-16/h10,12-13H,3-9H2,1-2H3.
What are the key properties of (3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone?
(3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone has a molecular weight of 343.33 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylthiophen-2-yl)-(4-butylcyclohexyl)methanone is sourced from PubChem (CID 65279638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).