CID 824813

C15H22S4 — CID 824813

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-/m1/s1
InChIKeyPAUATRPREIQMBW-CYBMUJFWSA-N
MW330.61 g/mol
LogP5.25
Rot. Bonds

About CID 824813

CID 824813 (PubChem CID 824813) has the molecular formula C15H22S4 and a molecular weight of 330.61 g/mol.

Molecular Properties

Compound NameCID 824813
PubChem CID824813
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-/m1/s1
InChIKeyPAUATRPREIQMBW-CYBMUJFWSA-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 824813?
The IUPAC name of CID 824813 (CID 824813) is not available.
What is the SMILES notation for CID 824813?
The canonical SMILES for CID 824813 is C[C@@]12CCC3(C=C1CCCC21SCCS1)SCCS3.
What is the InChIKey of CID 824813?
The InChIKey is PAUATRPREIQMBW-CYBMUJFWSA-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-/m1/s1.
What are the key properties of CID 824813?
CID 824813 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 824813 is sourced from PubChem (CID 824813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).