CID 10698571

C30H37NO4SSe — CID 10698571

IUPAC—
SMILESCOC(=O)c1ccc(/[Se](=N\S(=O)(=O)c2ccc(C)cc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1
InChIInChI=1S/C30H37NO4SSe/c1-19(2)24-17-27(20(3)4)29(28(18-24)21(5)6)37(26-15-11-23(12-16-26)30(32)35-8)31-36(33,34)25-13-9-22(7)10-14-25/h9-21H,1-8H3
InChIKeyKQBJENZIURAAFQ-UHFFFAOYSA-N
MW586.66 g/mol
LogP5.92
Rot. Bonds8

About CID 10698571

CID 10698571 (PubChem CID 10698571) has the molecular formula C30H37NO4SSe and a molecular weight of 586.66 g/mol.

Molecular Properties

Compound NameCID 10698571
PubChem CID10698571
Molecular FormulaC30H37NO4SSe
Molecular Weight586.66 g/mol
Exact Mass587.16
IUPAC Name—
SMILESCOC(=O)c1ccc(/[Se](=N\S(=O)(=O)c2ccc(C)cc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1
InChIInChI=1S/C30H37NO4SSe/c1-19(2)24-17-27(20(3)4)29(28(18-24)21(5)6)37(26-15-11-23(12-16-26)30(32)35-8)31-36(33,34)25-13-9-22(7)10-14-25/h9-21H,1-8H3
InChIKeyKQBJENZIURAAFQ-UHFFFAOYSA-N
XLogP5.92
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10698571?
The IUPAC name of CID 10698571 (CID 10698571) is not available.
What is the SMILES notation for CID 10698571?
The canonical SMILES for CID 10698571 is COC(=O)c1ccc(/[Se](=N\S(=O)(=O)c2ccc(C)cc2)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1.
What is the InChIKey of CID 10698571?
The InChIKey is KQBJENZIURAAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4SSe/c1-19(2)24-17-27(20(3)4)29(28(18-24)21(5)6)37(26-15-11-23(12-16-26)30(32)35-8)31-36(33,34)25-13-9-22(7)10-14-25/h9-21H,1-8H3.
What are the key properties of CID 10698571?
CID 10698571 has a molecular weight of 586.66 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10698571 is sourced from PubChem (CID 10698571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).