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

C16H20O4S — CID 117493404

IUPAC1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCCC2)ccc1OC1CSC1
InChIInChI=1S/C16H20O4S/c1-19-14-8-11(16(15(17)18)6-2-3-7-16)4-5-13(14)20-12-9-21-10-12/h4-5,8,12H,2-3,6-7,9-10H2,1H3,(H,17,18)
InChIKeyDJFUKRIXYNOJOX-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.09
Rot. Bonds5

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

1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid (PubChem CID 117493404) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
PubChem CID117493404
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCCC2)ccc1OC1CSC1
InChIInChI=1S/C16H20O4S/c1-19-14-8-11(16(15(17)18)6-2-3-7-16)4-5-13(14)20-12-9-21-10-12/h4-5,8,12H,2-3,6-7,9-10H2,1H3,(H,17,18)
InChIKeyDJFUKRIXYNOJOX-UHFFFAOYSA-N
XLogP3.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.09
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-[4-methoxy-3-(thietan-3-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117450144
1-(4-cyclopropyloxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117410191
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 19976886
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentan-1-amine
CID 117448437
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopropan-1-ol
CID 117384320
1-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]cyclopropane-1-carboxylic acid
CID 117490723
3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
CID 117490743
1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493403
1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid
CID 117415527
1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454
1-(4-cyclopropyl-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117405083

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid (CID 117493404) is 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid is COc1cc(C2(C(=O)O)CCCC2)ccc1OC1CSC1.
What is the InChIKey of 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid?
The InChIKey is DJFUKRIXYNOJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-19-14-8-11(16(15(17)18)6-2-3-7-16)4-5-13(14)20-12-9-21-10-12/h4-5,8,12H,2-3,6-7,9-10H2,1H3,(H,17,18).
What are the key properties of 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid?
1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117493404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).