2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid

C22H33FO3S — CID 70818154

IUPAC2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
SMILESCCCC(F)OC(C(=O)O)c1c(C)sc(C)c1C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C22H33FO3S/c1-7-8-17(23)26-20(21(24)25)19-14(3)27-13(2)18(19)15-9-11-16(12-10-15)22(4,5)6/h9,16-17,20H,7-8,10-12H2,1-6H3,(H,24,25)
InChIKeyUWDRGGCHFVWWEV-UHFFFAOYSA-N
MW396.57 g/mol
LogP6.83
Rot. Bonds7

About 2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid

2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid (PubChem CID 70818154) has the molecular formula C22H33FO3S and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid.

Molecular Properties

Compound Name2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
PubChem CID70818154
Molecular FormulaC22H33FO3S
Molecular Weight396.57 g/mol
Exact Mass396.21
IUPAC Name2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
SMILESCCCC(F)OC(C(=O)O)c1c(C)sc(C)c1C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C22H33FO3S/c1-7-8-17(23)26-20(21(24)25)19-14(3)27-13(2)18(19)15-9-11-16(12-10-15)22(4,5)6/h9,16-17,20H,7-8,10-12H2,1-6H3,(H,24,25)
InChIKeyUWDRGGCHFVWWEV-UHFFFAOYSA-N
XLogP6.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The IUPAC name of 2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid (CID 70818154) is 2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid.
What is the SMILES notation for 2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The canonical SMILES for 2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid is CCCC(F)OC(C(=O)O)c1c(C)sc(C)c1C1=CCC(C(C)(C)C)CC1.
What is the InChIKey of 2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The InChIKey is UWDRGGCHFVWWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FO3S/c1-7-8-17(23)26-20(21(24)25)19-14(3)27-13(2)18(19)15-9-11-16(12-10-15)22(4,5)6/h9,16-17,20H,7-8,10-12H2,1-6H3,(H,24,25).
What are the key properties of 2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid has a molecular weight of 396.57 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid is sourced from PubChem (CID 70818154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).