2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid

C19H25NO3S — CID 119210822

IUPAC2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid
SMILESCC(C)c1ccc(C2CC2C(=O)N2CCSCC2CC(=O)O)cc1
InChIInChI=1S/C19H25NO3S/c1-12(2)13-3-5-14(6-4-13)16-10-17(16)19(23)20-7-8-24-11-15(20)9-18(21)22/h3-6,12,15-17H,7-11H2,1-2H3,(H,21,22)
InChIKeyVWTVDXBOFQIYOW-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.33
Rot. Bonds5

About 2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210822) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210822
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid
SMILESCC(C)c1ccc(C2CC2C(=O)N2CCSCC2CC(=O)O)cc1
InChIInChI=1S/C19H25NO3S/c1-12(2)13-3-5-14(6-4-13)16-10-17(16)19(23)20-7-8-24-11-15(20)9-18(21)22/h3-6,12,15-17H,7-11H2,1-2H3,(H,21,22)
InChIKeyVWTVDXBOFQIYOW-UHFFFAOYSA-N
XLogP3.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid (CID 119210822) is 2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid is CC(C)c1ccc(C2CC2C(=O)N2CCSCC2CC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is VWTVDXBOFQIYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-12(2)13-3-5-14(6-4-13)16-10-17(16)19(23)20-7-8-24-11-15(20)9-18(21)22/h3-6,12,15-17H,7-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 347.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).