CID 174602065

C6H14AlN2O2S2 — CID 174602065

IUPAC—
SMILESCCN(CC)C(=O)S.NC(=O)S.[Al]
InChIInChI=1S/C5H11NOS.CH3NOS.Al/c1-3-6(4-2)5(7)8;2-1(3)4;/h3-4H2,1-2H3,(H,7,8);(H3,2,3,4);
InChIKeyRIRKNTPSDZOULL-UHFFFAOYSA-N
MW237.31 g/mol
LogP0.99
Rot. Bonds2

About CID 174602065

CID 174602065 (PubChem CID 174602065) has the molecular formula C6H14AlN2O2S2 and a molecular weight of 237.31 g/mol.

Molecular Properties

Compound NameCID 174602065
PubChem CID174602065
Molecular FormulaC6H14AlN2O2S2
Molecular Weight237.31 g/mol
Exact Mass237.03
IUPAC Name—
SMILESCCN(CC)C(=O)S.NC(=O)S.[Al]
InChIInChI=1S/C5H11NOS.CH3NOS.Al/c1-3-6(4-2)5(7)8;2-1(3)4;/h3-4H2,1-2H3,(H,7,8);(H3,2,3,4);
InChIKeyRIRKNTPSDZOULL-UHFFFAOYSA-N
XLogP0.99
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174602065?
The IUPAC name of CID 174602065 (CID 174602065) is not available.
What is the SMILES notation for CID 174602065?
The canonical SMILES for CID 174602065 is CCN(CC)C(=O)S.NC(=O)S.[Al].
What is the InChIKey of CID 174602065?
The InChIKey is RIRKNTPSDZOULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS.CH3NOS.Al/c1-3-6(4-2)5(7)8;2-1(3)4;/h3-4H2,1-2H3,(H,7,8);(H3,2,3,4);.
What are the key properties of CID 174602065?
CID 174602065 has a molecular weight of 237.31 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174602065 is sourced from PubChem (CID 174602065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).