3-[methyl(thian-3-yl)amino]butanoic acid

C10H19NO2S — CID 110838575

IUPAC3-[methyl(thian-3-yl)amino]butanoic acid
SMILESCC(CC(=O)O)N(C)C1CCCSC1
InChIInChI=1S/C10H19NO2S/c1-8(6-10(12)13)11(2)9-4-3-5-14-7-9/h8-9H,3-7H2,1-2H3,(H,12,13)
InChIKeyUNUOXUHNKWPTAX-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.68
Rot. Bonds4

About 3-[methyl(thian-3-yl)amino]butanoic acid

3-[methyl(thian-3-yl)amino]butanoic acid (PubChem CID 110838575) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 3-[methyl(thian-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[methyl(thian-3-yl)amino]butanoic acid
PubChem CID110838575
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name3-[methyl(thian-3-yl)amino]butanoic acid
SMILESCC(CC(=O)O)N(C)C1CCCSC1
InChIInChI=1S/C10H19NO2S/c1-8(6-10(12)13)11(2)9-4-3-5-14-7-9/h8-9H,3-7H2,1-2H3,(H,12,13)
InChIKeyUNUOXUHNKWPTAX-UHFFFAOYSA-N
XLogP1.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(thian-3-yl)amino]butanoic acid?
The IUPAC name of 3-[methyl(thian-3-yl)amino]butanoic acid (CID 110838575) is 3-[methyl(thian-3-yl)amino]butanoic acid.
What is the SMILES notation for 3-[methyl(thian-3-yl)amino]butanoic acid?
The canonical SMILES for 3-[methyl(thian-3-yl)amino]butanoic acid is CC(CC(=O)O)N(C)C1CCCSC1.
What is the InChIKey of 3-[methyl(thian-3-yl)amino]butanoic acid?
The InChIKey is UNUOXUHNKWPTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(6-10(12)13)11(2)9-4-3-5-14-7-9/h8-9H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 3-[methyl(thian-3-yl)amino]butanoic acid?
3-[methyl(thian-3-yl)amino]butanoic acid has a molecular weight of 217.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(thian-3-yl)amino]butanoic acid is sourced from PubChem (CID 110838575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).