CID 12014442

C11H15SSe — CID 12014442

IUPAC—
SMILESC=CCC(CC=C)(CC=C)C(=S)[Se]
InChIInChI=1S/C11H15SSe/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-6H,1-3,7-9H2
InChIKeyTZSPWAZPKPEELH-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.20
Rot. Bonds7

About CID 12014442

CID 12014442 (PubChem CID 12014442) has the molecular formula C11H15SSe and a molecular weight of 258.27 g/mol.

Molecular Properties

Compound NameCID 12014442
PubChem CID12014442
Molecular FormulaC11H15SSe
Molecular Weight258.27 g/mol
Exact Mass259.01
IUPAC Name—
SMILESC=CCC(CC=C)(CC=C)C(=S)[Se]
InChIInChI=1S/C11H15SSe/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-6H,1-3,7-9H2
InChIKeyTZSPWAZPKPEELH-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 12014442?
The IUPAC name of CID 12014442 (CID 12014442) is not available.
What is the SMILES notation for CID 12014442?
The canonical SMILES for CID 12014442 is C=CCC(CC=C)(CC=C)C(=S)[Se].
What is the InChIKey of CID 12014442?
The InChIKey is TZSPWAZPKPEELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15SSe/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-6H,1-3,7-9H2.
What are the key properties of CID 12014442?
CID 12014442 has a molecular weight of 258.27 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 12014442 is sourced from PubChem (CID 12014442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).