CID 70546967

C5H9N3O2S — CID 70546967

IUPAC—
SMILESO=C(O)C1CCCS1.[N-]=[N+]=N
InChIInChI=1S/C5H8O2S.HN3/c6-5(7)4-2-1-3-8-4;1-3-2/h4H,1-3H2,(H,6,7);1H
InChIKeyILVPLXVDWJGCDN-UHFFFAOYSA-N
MW175.21 g/mol
LogP1.84
Rot. Bonds1

About CID 70546967

CID 70546967 (PubChem CID 70546967) has the molecular formula C5H9N3O2S and a molecular weight of 175.21 g/mol.

Molecular Properties

Compound NameCID 70546967
PubChem CID70546967
Molecular FormulaC5H9N3O2S
Molecular Weight175.21 g/mol
Exact Mass175.04
IUPAC Name—
SMILESO=C(O)C1CCCS1.[N-]=[N+]=N
InChIInChI=1S/C5H8O2S.HN3/c6-5(7)4-2-1-3-8-4;1-3-2/h4H,1-3H2,(H,6,7);1H
InChIKeyILVPLXVDWJGCDN-UHFFFAOYSA-N
XLogP1.84
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze CID 70546967 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclobutyl-1-(thiolan-2-yl)ethanone
CID 80621574
2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one
CID 142011998
thiane-2-carboxamide
CID 54328325
2-amino-1-(thiolan-2-yl)propan-1-one
CID 115012507
2-(oxan-4-yl)-1-(thiolan-2-yl)ethanone
CID 80622758
N-tert-butylthiolane-2-carboxamide
CID 64590756
N,N-diethylthiolane-2-carboxamide
CID 64592668
(1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid
CID 84650797
3-aminothiane-2-carboxylic acid
CID 19591724
trans-(1R,2R)-2-[(1S,2S)-2-(thiolane-2-carbonylamino)cyclopropyl]cyclopropane-1-carboxylic acid
CID 154871711
thiolane-2-carbothioamide
CID 80619873
(2S)-2-prop-1-en-2-ylthiolane
CID 643413

Frequently Asked Questions

What is the IUPAC name of CID 70546967?
The IUPAC name of CID 70546967 (CID 70546967) is not available.
What is the SMILES notation for CID 70546967?
The canonical SMILES for CID 70546967 is O=C(O)C1CCCS1.[N-]=[N+]=N.
What is the InChIKey of CID 70546967?
The InChIKey is ILVPLXVDWJGCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S.HN3/c6-5(7)4-2-1-3-8-4;1-3-2/h4H,1-3H2,(H,6,7);1H.
What are the key properties of CID 70546967?
CID 70546967 has a molecular weight of 175.21 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70546967 is sourced from PubChem (CID 70546967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).