CID 59892976

CH4NO2S- — CID 59892976

IUPAC—
SMILES[H]/N=[S-](=O)/OC
InChIInChI=1S/CH4NO2S/c1-4-5(2)3/h2H,1H3/q-1
InChIKeyFCXHKGGWVBERDN-UHFFFAOYSA-N
MW94.11 g/mol
LogP0.27
Rot. Bonds1

About CID 59892976

CID 59892976 (PubChem CID 59892976) has the molecular formula CH4NO2S- and a molecular weight of 94.11 g/mol.

Molecular Properties

Compound NameCID 59892976
PubChem CID59892976
Molecular FormulaCH4NO2S-
Molecular Weight94.11 g/mol
Exact Mass94.00
IUPAC Name—
SMILES[H]/N=[S-](=O)/OC
InChIInChI=1S/CH4NO2S/c1-4-5(2)3/h2H,1H3/q-1
InChIKeyFCXHKGGWVBERDN-UHFFFAOYSA-N
XLogP0.27
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.11
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59892976?
The IUPAC name of CID 59892976 (CID 59892976) is not available.
What is the SMILES notation for CID 59892976?
The canonical SMILES for CID 59892976 is [H]/N=[S-](=O)/OC.
What is the InChIKey of CID 59892976?
The InChIKey is FCXHKGGWVBERDN-UHFFFAOYSA-N. The full InChI is InChI=1S/CH4NO2S/c1-4-5(2)3/h2H,1H3/q-1.
What are the key properties of CID 59892976?
CID 59892976 has a molecular weight of 94.11 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59892976 is sourced from PubChem (CID 59892976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).