2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid

C15H21BrO3S — CID 79992425

IUPAC2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid
SMILESCc1cc(C(O)CC2(CC(=O)O)CCCCC2)sc1Br
InChIInChI=1S/C15H21BrO3S/c1-10-7-12(20-14(10)16)11(17)8-15(9-13(18)19)5-3-2-4-6-15/h7,11,17H,2-6,8-9H2,1H3,(H,18,19)
InChIKeyFZMJEXHASUVYHB-UHFFFAOYSA-N
MW361.30 g/mol
LogP4.67
Rot. Bonds5

About 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid

2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid (PubChem CID 79992425) has the molecular formula C15H21BrO3S and a molecular weight of 361.30 g/mol. Its IUPAC name is 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid
PubChem CID79992425
Molecular FormulaC15H21BrO3S
Molecular Weight361.30 g/mol
Exact Mass360.04
IUPAC Name2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid
SMILESCc1cc(C(O)CC2(CC(=O)O)CCCCC2)sc1Br
InChIInChI=1S/C15H21BrO3S/c1-10-7-12(20-14(10)16)11(17)8-15(9-13(18)19)5-3-2-4-6-15/h7,11,17H,2-6,8-9H2,1H3,(H,18,19)
InChIKeyFZMJEXHASUVYHB-UHFFFAOYSA-N
XLogP4.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid (CID 79992425) is 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid is Cc1cc(C(O)CC2(CC(=O)O)CCCCC2)sc1Br.
What is the InChIKey of 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid?
The InChIKey is FZMJEXHASUVYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3S/c1-10-7-12(20-14(10)16)11(17)8-15(9-13(18)19)5-3-2-4-6-15/h7,11,17H,2-6,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid?
2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid has a molecular weight of 361.30 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 79992425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).