CID 58493061

C23H38O4S2 — CID 58493061

IUPAC—
SMILES[CH]C1(CCC(=O)OCCSSCC(=O)CC(=O)C(CCC)CCC)CCCCC1
InChIInChI=1S/C23H38O4S2/c1-4-9-19(10-5-2)21(25)17-20(24)18-29-28-16-15-27-22(26)11-14-23(3)12-7-6-8-13-23/h3,19H,4-18H2,1-2H3
InChIKeyCECZTYYBORVENL-UHFFFAOYSA-N
MW442.69 g/mol
LogP6.10
Rot. Bonds16

About CID 58493061

CID 58493061 (PubChem CID 58493061) has the molecular formula C23H38O4S2 and a molecular weight of 442.69 g/mol.

Molecular Properties

Compound NameCID 58493061
PubChem CID58493061
Molecular FormulaC23H38O4S2
Molecular Weight442.69 g/mol
Exact Mass442.22
IUPAC Name—
SMILES[CH]C1(CCC(=O)OCCSSCC(=O)CC(=O)C(CCC)CCC)CCCCC1
InChIInChI=1S/C23H38O4S2/c1-4-9-19(10-5-2)21(25)17-20(24)18-29-28-16-15-27-22(26)11-14-23(3)12-7-6-8-13-23/h3,19H,4-18H2,1-2H3
InChIKeyCECZTYYBORVENL-UHFFFAOYSA-N
XLogP6.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58493061?
The IUPAC name of CID 58493061 (CID 58493061) is not available.
What is the SMILES notation for CID 58493061?
The canonical SMILES for CID 58493061 is [CH]C1(CCC(=O)OCCSSCC(=O)CC(=O)C(CCC)CCC)CCCCC1.
What is the InChIKey of CID 58493061?
The InChIKey is CECZTYYBORVENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4S2/c1-4-9-19(10-5-2)21(25)17-20(24)18-29-28-16-15-27-22(26)11-14-23(3)12-7-6-8-13-23/h3,19H,4-18H2,1-2H3.
What are the key properties of CID 58493061?
CID 58493061 has a molecular weight of 442.69 g/mol, XLogP of 6.10, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58493061 is sourced from PubChem (CID 58493061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).