2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane

C12H22SSe — CID 134989037

IUPAC2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane
SMILESC=CCC1CC(C)[Se]C1SCCCC
InChIInChI=1S/C12H22SSe/c1-4-6-8-13-12-11(7-5-2)9-10(3)14-12/h5,10-12H,2,4,6-9H2,1,3H3
InChIKeyFDTJBDKHIOSBBA-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.95
Rot. Bonds6

About 2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane

2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane (PubChem CID 134989037) has the molecular formula C12H22SSe and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane.

Molecular Properties

Compound Name2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane
PubChem CID134989037
Molecular FormulaC12H22SSe
Molecular Weight277.33 g/mol
Exact Mass278.06
IUPAC Name2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane
SMILESC=CCC1CC(C)[Se]C1SCCCC
InChIInChI=1S/C12H22SSe/c1-4-6-8-13-12-11(7-5-2)9-10(3)14-12/h5,10-12H,2,4,6-9H2,1,3H3
InChIKeyFDTJBDKHIOSBBA-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
2-Ethenyl-2-prop-2-enylthiolane
CID 12351802
1-Butylsulfanyl-2-methylpent-4-ene-1-selone
CID 134893977
1-Butylsulfanyl-3-methylpent-4-ene-1-selone
CID 11265170
Thiophene, tetrahydro-2-(1-methyl-2-propenyl)-
CID 12297805
3-Ethyl-2-propyl-2,3-dihydrothiophene
CID 53699979
2,3-Dipropyl-2,3-dihydrothiophene
CID 57085985
2,3-Diethyl-2,3-dihydrothiophene
CID 57188312
3-Butyl-2,3-dihydrothiophene
CID 57240423
(Z)-6-methyl-1-(2-methylpropylsulfanyl)hept-1-ene
CID 57892134
2,2-di(propan-2-yl)-3H-thiophene
CID 58055958
2,3-Di(propan-2-yl)-2,3-dihydrothiophene
CID 58469891

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane?
The IUPAC name of 2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane (CID 134989037) is 2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane.
What is the SMILES notation for 2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane?
The canonical SMILES for 2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane is C=CCC1CC(C)[Se]C1SCCCC.
What is the InChIKey of 2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane?
The InChIKey is FDTJBDKHIOSBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22SSe/c1-4-6-8-13-12-11(7-5-2)9-10(3)14-12/h5,10-12H,2,4,6-9H2,1,3H3.
What are the key properties of 2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane?
2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane has a molecular weight of 277.33 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-methyl-3-prop-2-enylselenolane is sourced from PubChem (CID 134989037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).