About CID 88687962
CID 88687962 (PubChem CID 88687962) has the molecular formula C6H14O10S2
and a molecular weight of 310.30 g/mol.
Molecular Properties
| Compound Name | CID 88687962 |
|---|
| PubChem CID | 88687962 |
|---|
| Molecular Formula | C6H14O10S2 |
|---|
| Molecular Weight | 310.30 g/mol |
|---|
| Exact Mass | 310.00 |
|---|
| IUPAC Name | — |
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| SMILES | O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(O)S(=O)O |
|---|
| InChI | InChI=1S/C6H12O6.H2O4S2/c7-1-3(9)5(11)6(12)4(10)2-8;1-5(2)6(3)4/h1,3-6,8-12H,2H2;(H,1,2)(H,3,4)/t3-,4+,5+,6+;/m0./s1 |
|---|
| InChIKey | JMHCHCZZHGRHMR-BTVCFUMJSA-N |
|---|
| XLogP | -4.03 |
|---|
| TPSA | 192.82 Ų |
|---|
| H-Bond Donors | 7 |
|---|
| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 18 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 310.30 |
| LogP ≤ 5 | -4.03 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 88687962?
The IUPAC name of CID 88687962 (CID 88687962) is not available.
What is the SMILES notation for CID 88687962?
The canonical SMILES for CID 88687962 is O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(O)S(=O)O.
What is the InChIKey of CID 88687962?
The InChIKey is JMHCHCZZHGRHMR-BTVCFUMJSA-N. The full InChI is InChI=1S/C6H12O6.H2O4S2/c7-1-3(9)5(11)6(12)4(10)2-8;1-5(2)6(3)4/h1,3-6,8-12H,2H2;(H,1,2)(H,3,4)/t3-,4+,5+,6+;/m0./s1.
What are the key properties of CID 88687962?
CID 88687962 has a molecular weight of 310.30 g/mol, XLogP of -4.03, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88687962 is sourced from PubChem (CID 88687962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).