CID 59953690

CHClO2S — CID 59953690

IUPAC—
SMILES[H][C]=S([O])(=O)Cl
InChIInChI=1S/CHClO2S/c1-5(2,3)4/h1H
InChIKeyKXGJORVXKDRDMQ-UHFFFAOYSA-N
MW112.54 g/mol
LogP0.08
Rot. Bonds

About CID 59953690

CID 59953690 (PubChem CID 59953690) has the molecular formula CHClO2S and a molecular weight of 112.54 g/mol.

Molecular Properties

Compound NameCID 59953690
PubChem CID59953690
Molecular FormulaCHClO2S
Molecular Weight112.54 g/mol
Exact Mass111.94
IUPAC Name—
SMILES[H][C]=S([O])(=O)Cl
InChIInChI=1S/CHClO2S/c1-5(2,3)4/h1H
InChIKeyKXGJORVXKDRDMQ-UHFFFAOYSA-N
XLogP0.08
TPSA36.97 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.54
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59953690?
The IUPAC name of CID 59953690 (CID 59953690) is not available.
What is the SMILES notation for CID 59953690?
The canonical SMILES for CID 59953690 is [H][C]=S([O])(=O)Cl.
What is the InChIKey of CID 59953690?
The InChIKey is KXGJORVXKDRDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/CHClO2S/c1-5(2,3)4/h1H.
What are the key properties of CID 59953690?
CID 59953690 has a molecular weight of 112.54 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59953690 is sourced from PubChem (CID 59953690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).