2-(azepane-1-carbothioylsulfanyl)acetate

C9H14NO2S2- — CID 7377664

IUPAC2-(azepane-1-carbothioylsulfanyl)acetate
SMILESO=C([O-])CSC(=S)N1CCCCCC1
InChIInChI=1S/C9H15NO2S2/c11-8(12)7-14-9(13)10-5-3-1-2-4-6-10/h1-7H2,(H,11,12)/p-1
InChIKeyQZRFQUHIFJKBSY-UHFFFAOYSA-M
MW232.35 g/mol
LogP0.63
Rot. Bonds2

About 2-(azepane-1-carbothioylsulfanyl)acetate

2-(azepane-1-carbothioylsulfanyl)acetate (PubChem CID 7377664) has the molecular formula C9H14NO2S2- and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-(azepane-1-carbothioylsulfanyl)acetate.

Molecular Properties

Compound Name2-(azepane-1-carbothioylsulfanyl)acetate
PubChem CID7377664
Molecular FormulaC9H14NO2S2-
Molecular Weight232.35 g/mol
Exact Mass232.05
IUPAC Name2-(azepane-1-carbothioylsulfanyl)acetate
SMILESO=C([O-])CSC(=S)N1CCCCCC1
InChIInChI=1S/C9H15NO2S2/c11-8(12)7-14-9(13)10-5-3-1-2-4-6-10/h1-7H2,(H,11,12)/p-1
InChIKeyQZRFQUHIFJKBSY-UHFFFAOYSA-M
XLogP0.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(azepane-1-carbothioylsulfanyl)acetate?
The IUPAC name of 2-(azepane-1-carbothioylsulfanyl)acetate (CID 7377664) is 2-(azepane-1-carbothioylsulfanyl)acetate.
What is the SMILES notation for 2-(azepane-1-carbothioylsulfanyl)acetate?
The canonical SMILES for 2-(azepane-1-carbothioylsulfanyl)acetate is O=C([O-])CSC(=S)N1CCCCCC1.
What is the InChIKey of 2-(azepane-1-carbothioylsulfanyl)acetate?
The InChIKey is QZRFQUHIFJKBSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15NO2S2/c11-8(12)7-14-9(13)10-5-3-1-2-4-6-10/h1-7H2,(H,11,12)/p-1.
What are the key properties of 2-(azepane-1-carbothioylsulfanyl)acetate?
2-(azepane-1-carbothioylsulfanyl)acetate has a molecular weight of 232.35 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbothioylsulfanyl)acetate is sourced from PubChem (CID 7377664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).