S-[5-(azidomethyl)thiolan-3-yl] ethanethioate

C7H11N3OS2 — CID 54464306

IUPACS-[5-(azidomethyl)thiolan-3-yl] ethanethioate
SMILESCC(=O)SC1CSC(CN=[N+]=[N-])C1
InChIInChI=1S/C7H11N3OS2/c1-5(11)13-7-2-6(12-4-7)3-9-10-8/h6-7H,2-4H2,1H3
InChIKeyXDTWSNVMRIAMSA-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.45
Rot. Bonds3

About S-[5-(azidomethyl)thiolan-3-yl] ethanethioate

S-[5-(azidomethyl)thiolan-3-yl] ethanethioate (PubChem CID 54464306) has the molecular formula C7H11N3OS2 and a molecular weight of 217.32 g/mol. Its IUPAC name is S-[5-(azidomethyl)thiolan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-(azidomethyl)thiolan-3-yl] ethanethioate
PubChem CID54464306
Molecular FormulaC7H11N3OS2
Molecular Weight217.32 g/mol
Exact Mass217.03
IUPAC NameS-[5-(azidomethyl)thiolan-3-yl] ethanethioate
SMILESCC(=O)SC1CSC(CN=[N+]=[N-])C1
InChIInChI=1S/C7H11N3OS2/c1-5(11)13-7-2-6(12-4-7)3-9-10-8/h6-7H,2-4H2,1H3
InChIKeyXDTWSNVMRIAMSA-UHFFFAOYSA-N
XLogP2.45
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[5-(azidomethyl)thiolan-3-yl] ethanethioate?
The IUPAC name of S-[5-(azidomethyl)thiolan-3-yl] ethanethioate (CID 54464306) is S-[5-(azidomethyl)thiolan-3-yl] ethanethioate.
What is the SMILES notation for S-[5-(azidomethyl)thiolan-3-yl] ethanethioate?
The canonical SMILES for S-[5-(azidomethyl)thiolan-3-yl] ethanethioate is CC(=O)SC1CSC(CN=[N+]=[N-])C1.
What is the InChIKey of S-[5-(azidomethyl)thiolan-3-yl] ethanethioate?
The InChIKey is XDTWSNVMRIAMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS2/c1-5(11)13-7-2-6(12-4-7)3-9-10-8/h6-7H,2-4H2,1H3.
What are the key properties of S-[5-(azidomethyl)thiolan-3-yl] ethanethioate?
S-[5-(azidomethyl)thiolan-3-yl] ethanethioate has a molecular weight of 217.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(azidomethyl)thiolan-3-yl] ethanethioate is sourced from PubChem (CID 54464306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).