CID 173076463

C3H5O6S- — CID 173076463

IUPAC—
SMILESO=C(O)CC(=O)O.O=[SH-]=O
InChIInChI=1S/C3H4O4.HO2S/c4-2(5)1-3(6)7;1-3-2/h1H2,(H,4,5)(H,6,7);3H/q;-1
InChIKeyALUGNZRSFQNPML-UHFFFAOYSA-N
MW169.13 g/mol
LogP-0.96
Rot. Bonds2

About CID 173076463

CID 173076463 (PubChem CID 173076463) has the molecular formula C3H5O6S- and a molecular weight of 169.13 g/mol.

Molecular Properties

Compound NameCID 173076463
PubChem CID173076463
Molecular FormulaC3H5O6S-
Molecular Weight169.13 g/mol
Exact Mass168.98
IUPAC Name—
SMILESO=C(O)CC(=O)O.O=[SH-]=O
InChIInChI=1S/C3H4O4.HO2S/c4-2(5)1-3(6)7;1-3-2/h1H2,(H,4,5)(H,6,7);3H/q;-1
InChIKeyALUGNZRSFQNPML-UHFFFAOYSA-N
XLogP-0.96
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.13
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 173076463?
The IUPAC name of CID 173076463 (CID 173076463) is not available.
What is the SMILES notation for CID 173076463?
The canonical SMILES for CID 173076463 is O=C(O)CC(=O)O.O=[SH-]=O.
What is the InChIKey of CID 173076463?
The InChIKey is ALUGNZRSFQNPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O4.HO2S/c4-2(5)1-3(6)7;1-3-2/h1H2,(H,4,5)(H,6,7);3H/q;-1.
What are the key properties of CID 173076463?
CID 173076463 has a molecular weight of 169.13 g/mol, XLogP of -0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173076463 is sourced from PubChem (CID 173076463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).