CID 824812

C15H22S4 — CID 824812

IUPAC—
SMILESC[C@]12CCC3(C=C1CCCC21SCCS1)SCCS3
InChIInChI=1S/C15H22S4/c1-13-5-6-14(16-7-8-17-14)11-12(13)3-2-4-15(13)18-9-10-19-15/h11H,2-10H2,1H3/t13-/m0/s1
InChIKeyPAUATRPREIQMBW-ZDUSSCGKSA-N
MW330.61 g/mol
LogP5.25
Rot. Bonds

About CID 824812

CID 824812 (PubChem CID 824812) has the molecular formula C15H22S4 and a molecular weight of 330.61 g/mol.

Molecular Properties

Compound NameCID 824812
PubChem CID824812
Molecular FormulaC15H22S4
Molecular Weight330.61 g/mol
Exact Mass330.06
IUPAC Name—
SMILESC[C@]12CCC3(C=C1CCCC21SCCS1)SCCS3
InChIInChI=1S/C15H22S4/c1-13-5-6-14(16-7-8-17-14)11-12(13)3-2-4-15(13)18-9-10-19-15/h11H,2-10H2,1H3/t13-/m0/s1
InChIKeyPAUATRPREIQMBW-ZDUSSCGKSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.61
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 824812?
The IUPAC name of CID 824812 (CID 824812) is not available.
What is the SMILES notation for CID 824812?
The canonical SMILES for CID 824812 is C[C@]12CCC3(C=C1CCCC21SCCS1)SCCS3.
What is the InChIKey of CID 824812?
The InChIKey is PAUATRPREIQMBW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22S4/c1-13-5-6-14(16-7-8-17-14)11-12(13)3-2-4-15(13)18-9-10-19-15/h11H,2-10H2,1H3/t13-/m0/s1.
What are the key properties of CID 824812?
CID 824812 has a molecular weight of 330.61 g/mol, XLogP of 5.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 824812 is sourced from PubChem (CID 824812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).