2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid

C18H19NO3S — CID 119210887

IUPAC2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C18H19NO3S/c20-17(19-8-9-23-12-15(19)11-18(21)22)10-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,15H,8-12H2,(H,21,22)
InChIKeyOJSXBAWBRBMGDG-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.80
Rot. Bonds4

About 2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid

2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid (PubChem CID 119210887) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
PubChem CID119210887
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C18H19NO3S/c20-17(19-8-9-23-12-15(19)11-18(21)22)10-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,15H,8-12H2,(H,21,22)
InChIKeyOJSXBAWBRBMGDG-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid (CID 119210887) is 2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)Cc1cccc2ccccc12.
What is the InChIKey of 2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is OJSXBAWBRBMGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-17(19-8-9-23-12-15(19)11-18(21)22)10-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,15H,8-12H2,(H,21,22).
What are the key properties of 2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 329.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).