2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid

C14H25NO2S2 — CID 89241137

IUPAC2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid
SMILESCC(C)CC(C)(SC(=S)N1CCCCCC1)C(=O)O
InChIInChI=1S/C14H25NO2S2/c1-11(2)10-14(3,12(16)17)19-13(18)15-8-6-4-5-7-9-15/h11H,4-10H2,1-3H3,(H,16,17)
InChIKeyIQBRHDFXTJGKJU-UHFFFAOYSA-N
MW303.49 g/mol
LogP3.77
Rot. Bonds4

About 2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid

2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid (PubChem CID 89241137) has the molecular formula C14H25NO2S2 and a molecular weight of 303.49 g/mol. Its IUPAC name is 2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid
PubChem CID89241137
Molecular FormulaC14H25NO2S2
Molecular Weight303.49 g/mol
Exact Mass303.13
IUPAC Name2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid
SMILESCC(C)CC(C)(SC(=S)N1CCCCCC1)C(=O)O
InChIInChI=1S/C14H25NO2S2/c1-11(2)10-14(3,12(16)17)19-13(18)15-8-6-4-5-7-9-15/h11H,4-10H2,1-3H3,(H,16,17)
InChIKeyIQBRHDFXTJGKJU-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(Azepane-1-carbothioylsulfanyl)-2-methyl-propionic acid
CID 3113818
2-(Azepane-1-carbothioylsulfanyl)-2-methylbutanoic acid
CID 58846480
2,4-Dimethyl-2-[(piperidine-1-carbothioyl)sulfanyl]pentanoic acid
CID 71417504
4-(Azepane-1-carbothioylsulfanyl)butanoic acid
CID 71677654
5-(Azepane-1-carbothioylsulfanyl)pentanoic acid
CID 71677660

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid?
The IUPAC name of 2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid (CID 89241137) is 2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid?
The canonical SMILES for 2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid is CC(C)CC(C)(SC(=S)N1CCCCCC1)C(=O)O.
What is the InChIKey of 2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid?
The InChIKey is IQBRHDFXTJGKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S2/c1-11(2)10-14(3,12(16)17)19-13(18)15-8-6-4-5-7-9-15/h11H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid?
2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid has a molecular weight of 303.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbothioylsulfanyl)-2,4-dimethylpentanoic acid is sourced from PubChem (CID 89241137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).