1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid

C14H16O3S — CID 117415527

IUPAC1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(OC3CSC3)cc2)CCC1
InChIInChI=1S/C14H16O3S/c15-13(16)14(6-1-7-14)10-2-4-11(5-3-10)17-12-8-18-9-12/h2-5,12H,1,6-9H2,(H,15,16)
InChIKeyZAOBOWHYOFNIQB-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.69
Rot. Bonds4

About 1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid

1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117415527) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid
PubChem CID117415527
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(OC3CSC3)cc2)CCC1
InChIInChI=1S/C14H16O3S/c15-13(16)14(6-1-7-14)10-2-4-11(5-3-10)17-12-8-18-9-12/h2-5,12H,1,6-9H2,(H,15,16)
InChIKeyZAOBOWHYOFNIQB-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117446527
1-phenyl-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide
CID 100781195
1-[4-(1-methylpiperidin-4-yl)oxyphenyl]cyclopentane-1-carboxylic acid
CID 117488545
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493404
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493405
1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid
CID 117453560
1-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]cyclohexane-1-carboxamide
CID 100781332
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117450144
1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
4-(4-chlorophenyl)-N-[4-(thietan-3-yloxy)phenyl]oxane-4-carboxamide
CID 100781359
1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493403
1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937797

Frequently Asked Questions

What is the IUPAC name of 1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid (CID 117415527) is 1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccc(OC3CSC3)cc2)CCC1.
What is the InChIKey of 1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is ZAOBOWHYOFNIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c15-13(16)14(6-1-7-14)10-2-4-11(5-3-10)17-12-8-18-9-12/h2-5,12H,1,6-9H2,(H,15,16).
What are the key properties of 1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid?
1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 264.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117415527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).