2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid

C12H19NO4S — CID 114824511

IUPAC2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCC1CC(C(=O)N2CCSCC2CC(=O)O)CO1
InChIInChI=1S/C12H19NO4S/c1-8-4-9(6-17-8)12(16)13-2-3-18-7-10(13)5-11(14)15/h8-10H,2-7H2,1H3,(H,14,15)
InChIKeyYTEMTGYIIBGDHI-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.83
Rot. Bonds3

About 2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 114824511) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID114824511
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCC1CC(C(=O)N2CCSCC2CC(=O)O)CO1
InChIInChI=1S/C12H19NO4S/c1-8-4-9(6-17-8)12(16)13-2-3-18-7-10(13)5-11(14)15/h8-10H,2-7H2,1H3,(H,14,15)
InChIKeyYTEMTGYIIBGDHI-UHFFFAOYSA-N
XLogP0.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid (CID 114824511) is 2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid is CC1CC(C(=O)N2CCSCC2CC(=O)O)CO1.
What is the InChIKey of 2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is YTEMTGYIIBGDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-8-4-9(6-17-8)12(16)13-2-3-18-7-10(13)5-11(14)15/h8-10H,2-7H2,1H3,(H,14,15).
What are the key properties of 2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 273.35 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyloxolane-3-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 114824511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).