5-(azepane-1-carbothioylsulfanyl)pentanoic acid

C12H21NO2S2 — CID 71677660

IUPAC5-(azepane-1-carbothioylsulfanyl)pentanoic acid
SMILESO=C(O)CCCCSC(=S)N1CCCCCC1
InChIInChI=1S/C12H21NO2S2/c14-11(15)7-3-6-10-17-12(16)13-8-4-1-2-5-9-13/h1-10H2,(H,14,15)
InChIKeyHFGYNMHRKGGXEY-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.14
Rot. Bonds5

About 5-(azepane-1-carbothioylsulfanyl)pentanoic acid

5-(azepane-1-carbothioylsulfanyl)pentanoic acid (PubChem CID 71677660) has the molecular formula C12H21NO2S2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 5-(azepane-1-carbothioylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name5-(azepane-1-carbothioylsulfanyl)pentanoic acid
PubChem CID71677660
Molecular FormulaC12H21NO2S2
Molecular Weight275.44 g/mol
Exact Mass275.10
IUPAC Name5-(azepane-1-carbothioylsulfanyl)pentanoic acid
SMILESO=C(O)CCCCSC(=S)N1CCCCCC1
InChIInChI=1S/C12H21NO2S2/c14-11(15)7-3-6-10-17-12(16)13-8-4-1-2-5-9-13/h1-10H2,(H,14,15)
InChIKeyHFGYNMHRKGGXEY-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.14
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 5-(azepane-1-carbothioylsulfanyl)pentanoic acid?
The IUPAC name of 5-(azepane-1-carbothioylsulfanyl)pentanoic acid (CID 71677660) is 5-(azepane-1-carbothioylsulfanyl)pentanoic acid.
What is the SMILES notation for 5-(azepane-1-carbothioylsulfanyl)pentanoic acid?
The canonical SMILES for 5-(azepane-1-carbothioylsulfanyl)pentanoic acid is O=C(O)CCCCSC(=S)N1CCCCCC1.
What is the InChIKey of 5-(azepane-1-carbothioylsulfanyl)pentanoic acid?
The InChIKey is HFGYNMHRKGGXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S2/c14-11(15)7-3-6-10-17-12(16)13-8-4-1-2-5-9-13/h1-10H2,(H,14,15).
What are the key properties of 5-(azepane-1-carbothioylsulfanyl)pentanoic acid?
5-(azepane-1-carbothioylsulfanyl)pentanoic acid has a molecular weight of 275.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepane-1-carbothioylsulfanyl)pentanoic acid is sourced from PubChem (CID 71677660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).