CID 136825718

C12H17OSSe — CID 136825718

IUPAC—
SMILESCCCOc1ccc(C(C)C)c(S)c1[Se]
InChIInChI=1S/C12H17OSSe/c1-4-7-13-10-6-5-9(8(2)3)11(14)12(10)15/h5-6,8,14H,4,7H2,1-3H3
InChIKeyYIJMZNLWOZTIQP-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.68
Rot. Bonds4

About CID 136825718

CID 136825718 (PubChem CID 136825718) has the molecular formula C12H17OSSe and a molecular weight of 288.29 g/mol.

Molecular Properties

Compound NameCID 136825718
PubChem CID136825718
Molecular FormulaC12H17OSSe
Molecular Weight288.29 g/mol
Exact Mass289.02
IUPAC Name—
SMILESCCCOc1ccc(C(C)C)c(S)c1[Se]
InChIInChI=1S/C12H17OSSe/c1-4-7-13-10-6-5-9(8(2)3)11(14)12(10)15/h5-6,8,14H,4,7H2,1-3H3
InChIKeyYIJMZNLWOZTIQP-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 136825718?
The IUPAC name of CID 136825718 (CID 136825718) is not available.
What is the SMILES notation for CID 136825718?
The canonical SMILES for CID 136825718 is CCCOc1ccc(C(C)C)c(S)c1[Se].
What is the InChIKey of CID 136825718?
The InChIKey is YIJMZNLWOZTIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17OSSe/c1-4-7-13-10-6-5-9(8(2)3)11(14)12(10)15/h5-6,8,14H,4,7H2,1-3H3.
What are the key properties of CID 136825718?
CID 136825718 has a molecular weight of 288.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136825718 is sourced from PubChem (CID 136825718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).