1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid

C12H13FO3S — CID 116855414

IUPAC1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCOc1ccc(F)cc1SC1(C(=O)O)CCC1
InChIInChI=1S/C12H13FO3S/c1-16-9-4-3-8(13)7-10(9)17-12(11(14)15)5-2-6-12/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyLRDVFWUVHXBDLW-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.93
Rot. Bonds4

About 1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid

1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 116855414) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID116855414
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Name1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCOc1ccc(F)cc1SC1(C(=O)O)CCC1
InChIInChI=1S/C12H13FO3S/c1-16-9-4-3-8(13)7-10(9)17-12(11(14)15)5-2-6-12/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyLRDVFWUVHXBDLW-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944054
1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958937
1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943063
1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 117032244
1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 117384290
1-[2-(4-cyclopropylphenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid
CID 54764230
1-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 61343846
1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117032210
3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116944602
1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246442
[1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutyl]methanol
CID 116959013
3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959348

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid (CID 116855414) is 1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid is COc1ccc(F)cc1SC1(C(=O)O)CCC1.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is LRDVFWUVHXBDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c1-16-9-4-3-8(13)7-10(9)17-12(11(14)15)5-2-6-12/h3-4,7H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid?
1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 2.93, 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-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 116855414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).