4-(azepane-1-carbothioylsulfanyl)butanoic acid

C11H19NO2S2 — CID 71677654

IUPAC4-(azepane-1-carbothioylsulfanyl)butanoic acid
SMILESO=C(O)CCCSC(=S)N1CCCCCC1
InChIInChI=1S/C11H19NO2S2/c13-10(14)6-5-9-16-11(15)12-7-3-1-2-4-8-12/h1-9H2,(H,13,14)
InChIKeyOUAJKOQDWLXLDX-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.75
Rot. Bonds4

About 4-(azepane-1-carbothioylsulfanyl)butanoic acid

4-(azepane-1-carbothioylsulfanyl)butanoic acid (PubChem CID 71677654) has the molecular formula C11H19NO2S2 and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-(azepane-1-carbothioylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(azepane-1-carbothioylsulfanyl)butanoic acid
PubChem CID71677654
Molecular FormulaC11H19NO2S2
Molecular Weight261.41 g/mol
Exact Mass261.09
IUPAC Name4-(azepane-1-carbothioylsulfanyl)butanoic acid
SMILESO=C(O)CCCSC(=S)N1CCCCCC1
InChIInChI=1S/C11H19NO2S2/c13-10(14)6-5-9-16-11(15)12-7-3-1-2-4-8-12/h1-9H2,(H,13,14)
InChIKeyOUAJKOQDWLXLDX-UHFFFAOYSA-N
XLogP2.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbothioylsulfanyl)butanoic acid?
The IUPAC name of 4-(azepane-1-carbothioylsulfanyl)butanoic acid (CID 71677654) is 4-(azepane-1-carbothioylsulfanyl)butanoic acid.
What is the SMILES notation for 4-(azepane-1-carbothioylsulfanyl)butanoic acid?
The canonical SMILES for 4-(azepane-1-carbothioylsulfanyl)butanoic acid is O=C(O)CCCSC(=S)N1CCCCCC1.
What is the InChIKey of 4-(azepane-1-carbothioylsulfanyl)butanoic acid?
The InChIKey is OUAJKOQDWLXLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S2/c13-10(14)6-5-9-16-11(15)12-7-3-1-2-4-8-12/h1-9H2,(H,13,14).
What are the key properties of 4-(azepane-1-carbothioylsulfanyl)butanoic acid?
4-(azepane-1-carbothioylsulfanyl)butanoic acid has a molecular weight of 261.41 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbothioylsulfanyl)butanoic acid is sourced from PubChem (CID 71677654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).