2-(1-methylsulfinylazetidin-3-yl)acetic acid

C6H11NO3S — CID 127015602

IUPAC2-(1-methylsulfinylazetidin-3-yl)acetic acid
SMILESCS(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C6H11NO3S/c1-11(10)7-3-5(4-7)2-6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKeyNRVBFFQVPGIUOS-UHFFFAOYSA-N
MW177.22 g/mol
LogP-0.31
Rot. Bonds3

About 2-(1-methylsulfinylazetidin-3-yl)acetic acid

2-(1-methylsulfinylazetidin-3-yl)acetic acid (PubChem CID 127015602) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 2-(1-methylsulfinylazetidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methylsulfinylazetidin-3-yl)acetic acid
PubChem CID127015602
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name2-(1-methylsulfinylazetidin-3-yl)acetic acid
SMILESCS(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C6H11NO3S/c1-11(10)7-3-5(4-7)2-6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKeyNRVBFFQVPGIUOS-UHFFFAOYSA-N
XLogP-0.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfinylazetidin-3-yl)acetic acid?
The IUPAC name of 2-(1-methylsulfinylazetidin-3-yl)acetic acid (CID 127015602) is 2-(1-methylsulfinylazetidin-3-yl)acetic acid.
What is the SMILES notation for 2-(1-methylsulfinylazetidin-3-yl)acetic acid?
The canonical SMILES for 2-(1-methylsulfinylazetidin-3-yl)acetic acid is CS(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-(1-methylsulfinylazetidin-3-yl)acetic acid?
The InChIKey is NRVBFFQVPGIUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-11(10)7-3-5(4-7)2-6(8)9/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-(1-methylsulfinylazetidin-3-yl)acetic acid?
2-(1-methylsulfinylazetidin-3-yl)acetic acid has a molecular weight of 177.22 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfinylazetidin-3-yl)acetic acid is sourced from PubChem (CID 127015602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).