2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid

C15H16ClNO3S — CID 77134280

IUPAC2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C15H16ClNO3S/c16-12-3-1-2-11(8-12)4-5-14(18)17-6-7-21-10-13(17)9-15(19)20/h1-5,8,13H,6-7,9-10H2,(H,19,20)
InChIKeyFPIFLVDXWFSTNB-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.77
Rot. Bonds4

About 2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 77134280) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid
PubChem CID77134280
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Name2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)C=Cc1cccc(Cl)c1
InChIInChI=1S/C15H16ClNO3S/c16-12-3-1-2-11(8-12)4-5-14(18)17-6-7-21-10-13(17)9-15(19)20/h1-5,8,13H,6-7,9-10H2,(H,19,20)
InChIKeyFPIFLVDXWFSTNB-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid (CID 77134280) is 2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)C=Cc1cccc(Cl)c1.
What is the InChIKey of 2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is FPIFLVDXWFSTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c16-12-3-1-2-11(8-12)4-5-14(18)17-6-7-21-10-13(17)9-15(19)20/h1-5,8,13H,6-7,9-10H2,(H,19,20).
What are the key properties of 2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 325.82 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chlorophenyl)prop-2-enoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 77134280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).