1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid

C16H20O4S — CID 117493403

IUPAC1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)O)CCCC2)c1OC1CSC1
InChIInChI=1S/C16H20O4S/c1-19-13-6-4-5-12(14(13)20-11-9-21-10-11)16(15(17)18)7-2-3-8-16/h4-6,11H,2-3,7-10H2,1H3,(H,17,18)
InChIKeyDYBSUSSWSUMFBP-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.09
Rot. Bonds5

About 1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid

1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid (PubChem CID 117493403) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
PubChem CID117493403
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
SMILESCOc1cccc(C2(C(=O)O)CCCC2)c1OC1CSC1
InChIInChI=1S/C16H20O4S/c1-19-13-6-4-5-12(14(13)20-11-9-21-10-11)16(15(17)18)7-2-3-8-16/h4-6,11H,2-3,7-10H2,1H3,(H,17,18)
InChIKeyDYBSUSSWSUMFBP-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-(2-cyclopropyloxy-3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117469164
1-(2-cyclopropyloxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117410189
1-[3-methoxy-2-(oxan-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117472035
1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopropan-1-amine
CID 115005159
[1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclobutyl]methanamine
CID 117448428
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782
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-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117493421
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
1-(1-hydroxy-5-methoxynaphthalen-2-yl)cyclobutane-1-carboxylic acid
CID 117433459
1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid (CID 117493403) is 1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid is COc1cccc(C2(C(=O)O)CCCC2)c1OC1CSC1.
What is the InChIKey of 1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid?
The InChIKey is DYBSUSSWSUMFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-19-13-6-4-5-12(14(13)20-11-9-21-10-11)16(15(17)18)7-2-3-8-16/h4-6,11H,2-3,7-10H2,1H3,(H,17,18).
What are the key properties of 1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid?
1-[3-methoxy-2-(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-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117493403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).