1-(2-methylpropylselanyl)-2-phenylethanethione

C12H16SSe — CID 134872162

IUPAC1-(2-methylpropylselanyl)-2-phenylethanethione
SMILESCC(C)C[Se]C(=S)Cc1ccccc1
InChIInChI=1S/C12H16SSe/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyXMZMRPAZGYKBFS-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.34
Rot. Bonds5

About 1-(2-methylpropylselanyl)-2-phenylethanethione

1-(2-methylpropylselanyl)-2-phenylethanethione (PubChem CID 134872162) has the molecular formula C12H16SSe and a molecular weight of 271.29 g/mol. Its IUPAC name is 1-(2-methylpropylselanyl)-2-phenylethanethione.

Molecular Properties

Compound Name1-(2-methylpropylselanyl)-2-phenylethanethione
PubChem CID134872162
Molecular FormulaC12H16SSe
Molecular Weight271.29 g/mol
Exact Mass272.01
IUPAC Name1-(2-methylpropylselanyl)-2-phenylethanethione
SMILESCC(C)C[Se]C(=S)Cc1ccccc1
InChIInChI=1S/C12H16SSe/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyXMZMRPAZGYKBFS-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylselanyl)-2-phenylethanethione?
The IUPAC name of 1-(2-methylpropylselanyl)-2-phenylethanethione (CID 134872162) is 1-(2-methylpropylselanyl)-2-phenylethanethione.
What is the SMILES notation for 1-(2-methylpropylselanyl)-2-phenylethanethione?
The canonical SMILES for 1-(2-methylpropylselanyl)-2-phenylethanethione is CC(C)C[Se]C(=S)Cc1ccccc1.
What is the InChIKey of 1-(2-methylpropylselanyl)-2-phenylethanethione?
The InChIKey is XMZMRPAZGYKBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16SSe/c1-10(2)9-14-12(13)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 1-(2-methylpropylselanyl)-2-phenylethanethione?
1-(2-methylpropylselanyl)-2-phenylethanethione has a molecular weight of 271.29 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylselanyl)-2-phenylethanethione is sourced from PubChem (CID 134872162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).