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

C14H16O4S — CID 117450144

IUPAC1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)CC2)cc1OC1CSC1
InChIInChI=1S/C14H16O4S/c1-17-11-3-2-9(14(4-5-14)13(15)16)6-12(11)18-10-7-19-8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16)
InChIKeySUOPDKXOEPBPIH-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.31
Rot. Bonds5

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

1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117450144) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid
PubChem CID117450144
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)CC2)cc1OC1CSC1
InChIInChI=1S/C14H16O4S/c1-17-11-3-2-9(14(4-5-14)13(15)16)6-12(11)18-10-7-19-8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16)
InChIKeySUOPDKXOEPBPIH-UHFFFAOYSA-N
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493405
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493404
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 19976886
1-(4-methoxy-3-piperidin-3-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 117470566
1-(4-cyclopropyloxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117410191
1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]cyclopropane-1-carboxylic acid
CID 117490723
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol
CID 117384320
3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane
CID 117444349
1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 16770133
ethane;1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 143872791
1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid
CID 117415527
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]propan-2-one
CID 115005223

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid (CID 117450144) is 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid is COc1ccc(C2(C(=O)O)CC2)cc1OC1CSC1.
What is the InChIKey of 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is SUOPDKXOEPBPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-17-11-3-2-9(14(4-5-14)13(15)16)6-12(11)18-10-7-19-8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid?
1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 280.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117450144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).