2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid

C11H17N3O2S2 — CID 66443323

IUPAC2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)c1nsc(N2CCSCC2CC(=O)O)n1
InChIInChI=1S/C11H17N3O2S2/c1-7(2)10-12-11(18-13-10)14-3-4-17-6-8(14)5-9(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyIWXLKECGVWAGKG-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.06
Rot. Bonds4

About 2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid

2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid (PubChem CID 66443323) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid
PubChem CID66443323
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)c1nsc(N2CCSCC2CC(=O)O)n1
InChIInChI=1S/C11H17N3O2S2/c1-7(2)10-12-11(18-13-10)14-3-4-17-6-8(14)5-9(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyIWXLKECGVWAGKG-UHFFFAOYSA-N
XLogP2.06
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid (CID 66443323) is 2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid is CC(C)c1nsc(N2CCSCC2CC(=O)O)n1.
What is the InChIKey of 2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
The InChIKey is IWXLKECGVWAGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-7(2)10-12-11(18-13-10)14-3-4-17-6-8(14)5-9(15)16/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid?
2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid has a molecular weight of 287.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).