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

C15H18O3S — CID 117446527

IUPAC1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(OC3CCSCC3)cc2)CC1
InChIInChI=1S/C15H18O3S/c16-14(17)15(7-8-15)11-1-3-12(4-2-11)18-13-5-9-19-10-6-13/h1-4,13H,5-10H2,(H,16,17)
InChIKeyCMFGRHUMBHCFRP-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.08
Rot. Bonds4

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

1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117446527) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
PubChem CID117446527
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Name1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(OC3CCSCC3)cc2)CC1
InChIInChI=1S/C15H18O3S/c16-14(17)15(7-8-15)11-1-3-12(4-2-11)18-13-5-9-19-10-6-13/h1-4,13H,5-10H2,(H,16,17)
InChIKeyCMFGRHUMBHCFRP-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(thietan-3-yloxy)phenyl]cyclobutane-1-carboxylic acid
CID 117415527
1-[4-(1,1-dioxothietan-3-yl)oxyphenyl]cyclopropane-1-carboxylic acid
CID 117453560
1-[4-(1-methylpiperidin-4-yl)oxyphenyl]cyclopentane-1-carboxylic acid
CID 117488545
1-[4-(thian-4-yloxy)phenyl]cyclopentan-1-amine
CID 117445004
4-[4-(1-isocyanatocyclopropyl)phenoxy]thiane
CID 117440692
1-[2-methoxy-3-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117493421
4-[4-[(E)-2-phenylethenyl]phenoxy]thiane
CID 134126076
1-(4-cyclobutyloxyphenyl)-N'-hydroxycyclopropane-1-carboximidamide
CID 156538056
4-(4-bromophenoxy)thiane
CID 134090229
4-[4-(thian-4-yloxy)phenyl]butanoic acid
CID 117450375
1-[4-(dideuteriomethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 88598145
1-(4-aminophenyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 155970614

Frequently Asked Questions

What is the IUPAC name of 1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid (CID 117446527) is 1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(OC3CCSCC3)cc2)CC1.
What is the InChIKey of 1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is CMFGRHUMBHCFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c16-14(17)15(7-8-15)11-1-3-12(4-2-11)18-13-5-9-19-10-6-13/h1-4,13H,5-10H2,(H,16,17).
What are the key properties of 1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid?
1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 278.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thian-4-yloxy)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117446527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).