CID 173127866

CH3ClNO3S- — CID 173127866

IUPAC—
SMILESO=CNCl.O=[SH-]=O
InChIInChI=1S/CH2ClNO.HO2S/c2-3-1-4;1-3-2/h1H,(H,3,4);3H/q;-1
InChIKeyMIGJSHICYLJXKI-UHFFFAOYSA-N
MW144.56 g/mol
LogP-0.62
Rot. Bonds1

About CID 173127866

CID 173127866 (PubChem CID 173127866) has the molecular formula CH3ClNO3S- and a molecular weight of 144.56 g/mol.

Molecular Properties

Compound NameCID 173127866
PubChem CID173127866
Molecular FormulaCH3ClNO3S-
Molecular Weight144.56 g/mol
Exact Mass143.95
IUPAC Name—
SMILESO=CNCl.O=[SH-]=O
InChIInChI=1S/CH2ClNO.HO2S/c2-3-1-4;1-3-2/h1H,(H,3,4);3H/q;-1
InChIKeyMIGJSHICYLJXKI-UHFFFAOYSA-N
XLogP-0.62
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.56
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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 173127866?
The IUPAC name of CID 173127866 (CID 173127866) is not available.
What is the SMILES notation for CID 173127866?
The canonical SMILES for CID 173127866 is O=CNCl.O=[SH-]=O.
What is the InChIKey of CID 173127866?
The InChIKey is MIGJSHICYLJXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2ClNO.HO2S/c2-3-1-4;1-3-2/h1H,(H,3,4);3H/q;-1.
What are the key properties of CID 173127866?
CID 173127866 has a molecular weight of 144.56 g/mol, XLogP of -0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173127866 is sourced from PubChem (CID 173127866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).