1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione

C12H18SSe — CID 101085199

IUPAC1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione
SMILESC=CCC(CC=C)(CC=C)C(=S)[Se]C
InChIInChI=1S/C12H18SSe/c1-5-8-12(9-6-2,10-7-3)11(13)14-4/h5-7H,1-3,8-10H2,4H3
InChIKeyPTQWWVPVSSVTAT-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.78
Rot. Bonds8

About 1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione

1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione (PubChem CID 101085199) has the molecular formula C12H18SSe and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione.

Molecular Properties

Compound Name1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione
PubChem CID101085199
Molecular FormulaC12H18SSe
Molecular Weight273.30 g/mol
Exact Mass274.03
IUPAC Name1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione
SMILESC=CCC(CC=C)(CC=C)C(=S)[Se]C
InChIInChI=1S/C12H18SSe/c1-5-8-12(9-6-2,10-7-3)11(13)14-4/h5-7H,1-3,8-10H2,4H3
InChIKeyPTQWWVPVSSVTAT-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.78
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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Related Compounds

1-Methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone
CID 86244053
2,2-Bis(prop-2-enyl)-1-sulfanylidenepent-4-ene-1-selenolate
CID 134893125
2-Methyl-2-prop-2-enylpent-4-enedithioic acid
CID 87691596
Potassium 2,2-bis(prop-2-enyl)-1-sulfanylidenepent-4-ene-1-selenolate
CID 12014441
CID 12014442
CID 12014442
2,4,4-Trimethylhept-6-ene-3-thione
CID 13682900
2,2-Dimethylhept-6-ene-3-thione
CID 71443166

Frequently Asked Questions

What is the IUPAC name of 1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione?
The IUPAC name of 1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione (CID 101085199) is 1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione.
What is the SMILES notation for 1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione?
The canonical SMILES for 1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione is C=CCC(CC=C)(CC=C)C(=S)[Se]C.
What is the InChIKey of 1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione?
The InChIKey is PTQWWVPVSSVTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18SSe/c1-5-8-12(9-6-2,10-7-3)11(13)14-4/h5-7H,1-3,8-10H2,4H3.
What are the key properties of 1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione?
1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione has a molecular weight of 273.30 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione is sourced from PubChem (CID 101085199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).