2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid

C13H25NO2S — CID 79946766

IUPAC2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC1CSCC(C)(C)C1)C(=O)O
InChIInChI=1S/C13H25NO2S/c1-5-6-13(4,11(15)16)14-10-7-12(2,3)9-17-8-10/h10,14H,5-9H2,1-4H3,(H,15,16)
InChIKeyOKBRSTZHYXXMQN-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.75
Rot. Bonds5

About 2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid

2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid (PubChem CID 79946766) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid
PubChem CID79946766
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC1CSCC(C)(C)C1)C(=O)O
InChIInChI=1S/C13H25NO2S/c1-5-6-13(4,11(15)16)14-10-7-12(2,3)9-17-8-10/h10,14H,5-9H2,1-4H3,(H,15,16)
InChIKeyOKBRSTZHYXXMQN-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid?
The IUPAC name of 2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid (CID 79946766) is 2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid is CCCC(C)(NC1CSCC(C)(C)C1)C(=O)O.
What is the InChIKey of 2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid?
The InChIKey is OKBRSTZHYXXMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-5-6-13(4,11(15)16)14-10-7-12(2,3)9-17-8-10/h10,14H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid?
2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid has a molecular weight of 259.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethylthian-3-yl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 79946766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).