3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid

C13H15ClO3S — CID 155339699

IUPAC3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc(Cl)c(OCC2CC2)c1
InChIInChI=1S/C13H15ClO3S/c14-11-4-3-10(18-6-5-13(15)16)7-12(11)17-8-9-1-2-9/h3-4,7,9H,1-2,5-6,8H2,(H,15,16)
InChIKeyWQJRTRKIESJTRL-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.70
Rot. Bonds7

About 3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid

3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid (PubChem CID 155339699) has the molecular formula C13H15ClO3S and a molecular weight of 286.78 g/mol. Its IUPAC name is 3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid
PubChem CID155339699
Molecular FormulaC13H15ClO3S
Molecular Weight286.78 g/mol
Exact Mass286.04
IUPAC Name3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc(Cl)c(OCC2CC2)c1
InChIInChI=1S/C13H15ClO3S/c14-11-4-3-10(18-6-5-13(15)16)7-12(11)17-8-9-1-2-9/h3-4,7,9H,1-2,5-6,8H2,(H,15,16)
InChIKeyWQJRTRKIESJTRL-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid?
The IUPAC name of 3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid (CID 155339699) is 3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid is O=C(O)CCSc1ccc(Cl)c(OCC2CC2)c1.
What is the InChIKey of 3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid?
The InChIKey is WQJRTRKIESJTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3S/c14-11-4-3-10(18-6-5-13(15)16)7-12(11)17-8-9-1-2-9/h3-4,7,9H,1-2,5-6,8H2,(H,15,16).
What are the key properties of 3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid?
3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid has a molecular weight of 286.78 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(cyclopropylmethoxy)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 155339699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).