3-(azepane-1-carbothioyloxy)propanoic acid

C10H17NO3S — CID 90701198

IUPAC3-(azepane-1-carbothioyloxy)propanoic acid
SMILESO=C(O)CCOC(=S)N1CCCCCC1
InChIInChI=1S/C10H17NO3S/c12-9(13)5-8-14-10(15)11-6-3-1-2-4-7-11/h1-8H2,(H,12,13)
InChIKeyUFCWUBATVPLTPW-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.64
Rot. Bonds3

About 3-(azepane-1-carbothioyloxy)propanoic acid

3-(azepane-1-carbothioyloxy)propanoic acid (PubChem CID 90701198) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(azepane-1-carbothioyloxy)propanoic acid.

Molecular Properties

Compound Name3-(azepane-1-carbothioyloxy)propanoic acid
PubChem CID90701198
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name3-(azepane-1-carbothioyloxy)propanoic acid
SMILESO=C(O)CCOC(=S)N1CCCCCC1
InChIInChI=1S/C10H17NO3S/c12-9(13)5-8-14-10(15)11-6-3-1-2-4-7-11/h1-8H2,(H,12,13)
InChIKeyUFCWUBATVPLTPW-UHFFFAOYSA-N
XLogP1.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbothioyloxy)propanoic acid?
The IUPAC name of 3-(azepane-1-carbothioyloxy)propanoic acid (CID 90701198) is 3-(azepane-1-carbothioyloxy)propanoic acid.
What is the SMILES notation for 3-(azepane-1-carbothioyloxy)propanoic acid?
The canonical SMILES for 3-(azepane-1-carbothioyloxy)propanoic acid is O=C(O)CCOC(=S)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbothioyloxy)propanoic acid?
The InChIKey is UFCWUBATVPLTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c12-9(13)5-8-14-10(15)11-6-3-1-2-4-7-11/h1-8H2,(H,12,13).
What are the key properties of 3-(azepane-1-carbothioyloxy)propanoic acid?
3-(azepane-1-carbothioyloxy)propanoic acid has a molecular weight of 231.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbothioyloxy)propanoic acid is sourced from PubChem (CID 90701198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).