2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid

C15H21NO3S — CID 57349289

IUPAC2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid
SMILESCc1ccc(SC(CCN2CCOCC2)C(=O)O)cc1
InChIInChI=1S/C15H21NO3S/c1-12-2-4-13(5-3-12)20-14(15(17)18)6-7-16-8-10-19-11-9-16/h2-5,14H,6-11H2,1H3,(H,17,18)
InChIKeyCFUWFCVPDUBPAV-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.26
Rot. Bonds6

About 2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid

2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid (PubChem CID 57349289) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid
PubChem CID57349289
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid
SMILESCc1ccc(SC(CCN2CCOCC2)C(=O)O)cc1
InChIInChI=1S/C15H21NO3S/c1-12-2-4-13(5-3-12)20-14(15(17)18)6-7-16-8-10-19-11-9-16/h2-5,14H,6-11H2,1H3,(H,17,18)
InChIKeyCFUWFCVPDUBPAV-UHFFFAOYSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid (CID 57349289) is 2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid is Cc1ccc(SC(CCN2CCOCC2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid?
The InChIKey is CFUWFCVPDUBPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-12-2-4-13(5-3-12)20-14(15(17)18)6-7-16-8-10-19-11-9-16/h2-5,14H,6-11H2,1H3,(H,17,18).
What are the key properties of 2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid?
2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-4-morpholin-4-ylbutanoic acid is sourced from PubChem (CID 57349289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).