CID 176620576

C6H10O4S — CID 176620576

IUPAC—
SMILESCC(=O)S(O)(C(C)=O)C(C)=O
InChIInChI=1S/C6H10O4S/c1-4(7)11(10,5(2)8)6(3)9/h10H,1-3H3
InChIKeyLTXMXXRVGGGFOL-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.90
Rot. Bonds

About CID 176620576

CID 176620576 (PubChem CID 176620576) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol.

Molecular Properties

Compound NameCID 176620576
PubChem CID176620576
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name—
SMILESCC(=O)S(O)(C(C)=O)C(C)=O
InChIInChI=1S/C6H10O4S/c1-4(7)11(10,5(2)8)6(3)9/h10H,1-3H3
InChIKeyLTXMXXRVGGGFOL-UHFFFAOYSA-N
XLogP0.90
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176620576?
The IUPAC name of CID 176620576 (CID 176620576) is not available.
What is the SMILES notation for CID 176620576?
The canonical SMILES for CID 176620576 is CC(=O)S(O)(C(C)=O)C(C)=O.
What is the InChIKey of CID 176620576?
The InChIKey is LTXMXXRVGGGFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-4(7)11(10,5(2)8)6(3)9/h10H,1-3H3.
What are the key properties of CID 176620576?
CID 176620576 has a molecular weight of 178.21 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176620576 is sourced from PubChem (CID 176620576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).