1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid

C16H20O4S — CID 117493421

IUPAC1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1c(OC2CCSCC2)cccc1C1(C(=O)O)CC1
InChIInChI=1S/C16H20O4S/c1-19-14-12(16(7-8-16)15(17)18)3-2-4-13(14)20-11-5-9-21-10-6-11/h2-4,11H,5-10H2,1H3,(H,17,18)
InChIKeyHONNJPOLQTXBOU-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.09
Rot. Bonds5

About 1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid

1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117493421) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
PubChem CID117493421
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1c(OC2CCSCC2)cccc1C1(C(=O)O)CC1
InChIInChI=1S/C16H20O4S/c1-19-14-12(16(7-8-16)15(17)18)3-2-4-13(14)20-11-5-9-21-10-6-11/h2-4,11H,5-10H2,1H3,(H,17,18)
InChIKeyHONNJPOLQTXBOU-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)cyclobutane-1-carboxylic acid
CID 117410189
1-(2-cyclopropyloxy-3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117469164
1-[3-methoxy-2-(oxan-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117472035
1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493403
1-(2-cyclopropyloxyphenyl)cyclobutane-1-carboxylic acid
CID 117336203
1-(2-cyclobutyloxyphenyl)cyclopentane-1-carboxylic acid
CID 117405012
2-[3-methoxy-2-(thian-4-yloxy)phenyl]acetic acid
CID 117453873
1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117446527
1-[2-methoxy-5-(thian-4-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117472322
methyl 1-(2,3-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 105497539
1-[3-(1-fluoroethyl)-2-methoxyphenyl]cyclopropane-1-carboxylic acid
CID 117348864
2-[2-methoxy-3-(thian-4-yloxy)phenyl]acetonitrile
CID 117413381

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid (CID 117493421) is 1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid is COc1c(OC2CCSCC2)cccc1C1(C(=O)O)CC1.
What is the InChIKey of 1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is HONNJPOLQTXBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-19-14-12(16(7-8-16)15(17)18)3-2-4-13(14)20-11-5-9-21-10-6-11/h2-4,11H,5-10H2,1H3,(H,17,18).
What are the key properties of 1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid?
1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-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-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117493421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).