CID 155213121

CH4LiNO3S — CID 155213121

IUPAC—
SMILESNC=O.O=[SH-]=O.[Li+]
InChIInChI=1S/CH3NO.Li.HO2S/c2-1-3;;1-3-2/h1H,(H2,2,3);;3H/q;+1;-1
InChIKeyBOCXFKSTJQEXMT-UHFFFAOYSA-N
MW117.06 g/mol
LogP-4.40
Rot. Bonds

About CID 155213121

CID 155213121 (PubChem CID 155213121) has the molecular formula CH4LiNO3S and a molecular weight of 117.06 g/mol.

Molecular Properties

Compound NameCID 155213121
PubChem CID155213121
Molecular FormulaCH4LiNO3S
Molecular Weight117.06 g/mol
Exact Mass117.01
IUPAC Name—
SMILESNC=O.O=[SH-]=O.[Li+]
InChIInChI=1S/CH3NO.Li.HO2S/c2-1-3;;1-3-2/h1H,(H2,2,3);;3H/q;+1;-1
InChIKeyBOCXFKSTJQEXMT-UHFFFAOYSA-N
XLogP-4.40
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.06
LogP ≤ 5-4.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155213121?
The IUPAC name of CID 155213121 (CID 155213121) is not available.
What is the SMILES notation for CID 155213121?
The canonical SMILES for CID 155213121 is NC=O.O=[SH-]=O.[Li+].
What is the InChIKey of CID 155213121?
The InChIKey is BOCXFKSTJQEXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3NO.Li.HO2S/c2-1-3;;1-3-2/h1H,(H2,2,3);;3H/q;+1;-1.
What are the key properties of CID 155213121?
CID 155213121 has a molecular weight of 117.06 g/mol, XLogP of -4.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155213121 is sourced from PubChem (CID 155213121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).