1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid

C15H19FO3S — CID 117480935

IUPAC1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1c(SC)cc(F)cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H19FO3S/c1-19-13-11(8-10(16)9-12(13)20-2)15(14(17)18)6-4-3-5-7-15/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyDKIZFWMZDNSSKI-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.84
Rot. Bonds4

About 1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid

1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117480935) has the molecular formula C15H19FO3S and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117480935
Molecular FormulaC15H19FO3S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid
SMILESCOc1c(SC)cc(F)cc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C15H19FO3S/c1-19-13-11(8-10(16)9-12(13)20-2)15(14(17)18)6-4-3-5-7-15/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyDKIZFWMZDNSSKI-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-fluoro-2-methoxy-3-methylphenyl)cyclohexane-1-carboxylic acid
CID 117419827
1-(3,5-difluoro-2-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117393688
1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 117486934
1-(5-fluoro-2-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117389251
1-(5-fluoro-2,3-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117352658
5-fluoro-1-(1-isocyanatocyclopentyl)-2-methoxy-3-methylsulfanylbenzene
CID 117451556
1-(2-fluoro-3,4-dimethoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 117477551
1-(5-fluoro-3-methoxy-2-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 117424249
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclohexane-1-carboxylic acid
CID 117495347
1-(5-hydroxy-4-methyl-2-methylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117420301
1-(5-fluoro-3,4-dimethoxy-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 117453646
1-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117428788

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid (CID 117480935) is 1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid is COc1c(SC)cc(F)cc1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is DKIZFWMZDNSSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3S/c1-19-13-11(8-10(16)9-12(13)20-2)15(14(17)18)6-4-3-5-7-15/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid?
1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117480935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).