CID 58492949

C22H38O4S2 — CID 58492949

IUPAC—
SMILES[CH]C1(CCC(=O)OCCSSCCOC(=O)C(CCC)CCC)CCCCC1
InChIInChI=1S/C22H38O4S2/c1-4-9-19(10-5-2)21(24)26-16-18-28-27-17-15-25-20(23)11-14-22(3)12-7-6-8-13-22/h3,19H,4-18H2,1-2H3
InChIKeyXTWJZJGTOVCHBK-UHFFFAOYSA-N
MW430.68 g/mol
LogP6.11
Rot. Bonds15

About CID 58492949

CID 58492949 (PubChem CID 58492949) has the molecular formula C22H38O4S2 and a molecular weight of 430.68 g/mol.

Molecular Properties

Compound NameCID 58492949
PubChem CID58492949
Molecular FormulaC22H38O4S2
Molecular Weight430.68 g/mol
Exact Mass430.22
IUPAC Name—
SMILES[CH]C1(CCC(=O)OCCSSCCOC(=O)C(CCC)CCC)CCCCC1
InChIInChI=1S/C22H38O4S2/c1-4-9-19(10-5-2)21(24)26-16-18-28-27-17-15-25-20(23)11-14-22(3)12-7-6-8-13-22/h3,19H,4-18H2,1-2H3
InChIKeyXTWJZJGTOVCHBK-UHFFFAOYSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58492949?
The IUPAC name of CID 58492949 (CID 58492949) is not available.
What is the SMILES notation for CID 58492949?
The canonical SMILES for CID 58492949 is [CH]C1(CCC(=O)OCCSSCCOC(=O)C(CCC)CCC)CCCCC1.
What is the InChIKey of CID 58492949?
The InChIKey is XTWJZJGTOVCHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4S2/c1-4-9-19(10-5-2)21(24)26-16-18-28-27-17-15-25-20(23)11-14-22(3)12-7-6-8-13-22/h3,19H,4-18H2,1-2H3.
What are the key properties of CID 58492949?
CID 58492949 has a molecular weight of 430.68 g/mol, XLogP of 6.11, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58492949 is sourced from PubChem (CID 58492949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).