2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid

C18H23NO3S — CID 119210440

IUPAC2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CC1CCc2ccccc2C1
InChIInChI=1S/C18H23NO3S/c20-17(19-7-8-23-12-16(19)11-18(21)22)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-4,13,16H,5-12H2,(H,21,22)
InChIKeyJKEWDWUGARVZFJ-UHFFFAOYSA-N
MW333.45 g/mol
LogP2.60
Rot. Bonds4

About 2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210440) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210440
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CC1CCc2ccccc2C1
InChIInChI=1S/C18H23NO3S/c20-17(19-7-8-23-12-16(19)11-18(21)22)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-4,13,16H,5-12H2,(H,21,22)
InChIKeyJKEWDWUGARVZFJ-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid (CID 119210440) is 2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)CC1CCc2ccccc2C1.
What is the InChIKey of 2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is JKEWDWUGARVZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c20-17(19-7-8-23-12-16(19)11-18(21)22)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-4,13,16H,5-12H2,(H,21,22).
What are the key properties of 2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 333.45 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).