CID 59787842

C6H12O2P2STl — CID 59787842

IUPAC—
SMILES[H]P=S(P)(=[Tl])[C@H]1C[C@@H](CC)OC1=O
InChIInChI=1S/C6H12O2P2S.Tl/c1-2-4-3-5(11(9)10)6(7)8-4;/h4-5,9H,2-3,10H2,1H3;/t4-,5+,11?;/m1./s1
InChIKeyJKLMHJDDGTZZFT-FYENDXKRSA-N
MW414.56 g/mol
LogP1.17
Rot. Bonds2

About CID 59787842

CID 59787842 (PubChem CID 59787842) has the molecular formula C6H12O2P2STl and a molecular weight of 414.56 g/mol.

Molecular Properties

Compound NameCID 59787842
PubChem CID59787842
Molecular FormulaC6H12O2P2STl
Molecular Weight414.56 g/mol
Exact Mass414.98
IUPAC Name—
SMILES[H]P=S(P)(=[Tl])[C@H]1C[C@@H](CC)OC1=O
InChIInChI=1S/C6H12O2P2S.Tl/c1-2-4-3-5(11(9)10)6(7)8-4;/h4-5,9H,2-3,10H2,1H3;/t4-,5+,11?;/m1./s1
InChIKeyJKLMHJDDGTZZFT-FYENDXKRSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59787842?
The IUPAC name of CID 59787842 (CID 59787842) is not available.
What is the SMILES notation for CID 59787842?
The canonical SMILES for CID 59787842 is [H]P=S(P)(=[Tl])[C@H]1C[C@@H](CC)OC1=O.
What is the InChIKey of CID 59787842?
The InChIKey is JKLMHJDDGTZZFT-FYENDXKRSA-N. The full InChI is InChI=1S/C6H12O2P2S.Tl/c1-2-4-3-5(11(9)10)6(7)8-4;/h4-5,9H,2-3,10H2,1H3;/t4-,5+,11?;/m1./s1.
What are the key properties of CID 59787842?
CID 59787842 has a molecular weight of 414.56 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59787842 is sourced from PubChem (CID 59787842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).