1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone

C12H18SSe — CID 86244053

IUPAC1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone
SMILESC=CCC(CC=C)(CC=C)C(=[Se])SC
InChIInChI=1S/C12H18SSe/c1-5-8-12(9-6-2,10-7-3)11(14)13-4/h5-7H,1-3,8-10H2,4H3
InChIKeyGDMGPJLHRKNHQB-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.36
Rot. Bonds8

About 1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone

1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone (PubChem CID 86244053) has the molecular formula C12H18SSe and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone.

Molecular Properties

Compound Name1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone
PubChem CID86244053
Molecular FormulaC12H18SSe
Molecular Weight273.30 g/mol
Exact Mass274.03
IUPAC Name1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone
SMILESC=CCC(CC=C)(CC=C)C(=[Se])SC
InChIInChI=1S/C12H18SSe/c1-5-8-12(9-6-2,10-7-3)11(14)13-4/h5-7H,1-3,8-10H2,4H3
InChIKeyGDMGPJLHRKNHQB-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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'}

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Related Compounds

1-Butylsulfanyl-2-prop-2-enylpent-4-ene-1-selone
CID 5325632
1-Methylselanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-thione
CID 101085199
4,4-Dimethyl-5-methylsulfanylpent-1-ene
CID 85984930
4-(Tert-butylsulfanylmethyl)-4-methylhex-1-ene
CID 88878088
4-(Tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene
CID 88878107
3,3-Dimethyl-2-pent-1-en-3-ylsulfanylpentane
CID 89195439
3-Butan-2-ylsulfanyl-4,4-dimethylhex-1-ene
CID 89226691
1-Butylsulfanyl-4,4-dimethylhexa-1,5-diene
CID 123500225
4,4-Dimethyl-6-methylsulfanylhex-1-ene;ethane
CID 142022954
(Z)-3-ethyl-3-methyl-1-(3-methylpentan-3-ylsulfanyl)pent-1-ene
CID 143802984
4-Methyl-4-(3-methylsulfanylpropyl)hepta-1,6-diene
CID 170442133
1-Butylsulfanyl-2,2-bis(prop-2-enyl)hexane-1-selone
CID 15203261

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone?
The IUPAC name of 1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone (CID 86244053) is 1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone.
What is the SMILES notation for 1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone?
The canonical SMILES for 1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone is C=CCC(CC=C)(CC=C)C(=[Se])SC.
What is the InChIKey of 1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone?
The InChIKey is GDMGPJLHRKNHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18SSe/c1-5-8-12(9-6-2,10-7-3)11(14)13-4/h5-7H,1-3,8-10H2,4H3.
What are the key properties of 1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone?
1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone has a molecular weight of 273.30 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-2,2-bis(prop-2-enyl)pent-4-ene-1-selone is sourced from PubChem (CID 86244053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).