(6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone

C16H17FOS — CID 114975116

IUPAC(6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2cc3ccc(F)cc3s2)CC1
InChIInChI=1S/C16H17FOS/c1-10-2-4-11(5-3-10)16(18)15-8-12-6-7-13(17)9-14(12)19-15/h6-11H,2-5H2,1H3
InChIKeyDUKGLWQVEZMPQK-UHFFFAOYSA-N
MW276.38 g/mol
LogP5.05
Rot. Bonds2

About (6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone

(6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone (PubChem CID 114975116) has the molecular formula C16H17FOS and a molecular weight of 276.38 g/mol. Its IUPAC name is (6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone
PubChem CID114975116
Molecular FormulaC16H17FOS
Molecular Weight276.38 g/mol
Exact Mass276.10
IUPAC Name(6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2cc3ccc(F)cc3s2)CC1
InChIInChI=1S/C16H17FOS/c1-10-2-4-11(5-3-10)16(18)15-8-12-6-7-13(17)9-14(12)19-15/h6-11H,2-5H2,1H3
InChIKeyDUKGLWQVEZMPQK-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.38
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone?
The IUPAC name of (6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone (CID 114975116) is (6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone.
What is the SMILES notation for (6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone?
The canonical SMILES for (6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone is CC1CCC(C(=O)c2cc3ccc(F)cc3s2)CC1.
What is the InChIKey of (6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone?
The InChIKey is DUKGLWQVEZMPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FOS/c1-10-2-4-11(5-3-10)16(18)15-8-12-6-7-13(17)9-14(12)19-15/h6-11H,2-5H2,1H3.
What are the key properties of (6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone?
(6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone has a molecular weight of 276.38 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-1-benzothiophen-2-yl)-(4-methylcyclohexyl)methanone is sourced from PubChem (CID 114975116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).