(E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene

C15H28S — CID 126549319

IUPAC(E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene
SMILESC=C(/C=C/SCC(C)(C)C)CCC(C)(C)C
InChIInChI=1S/C15H28S/c1-13(8-10-14(2,3)4)9-11-16-12-15(5,6)7/h9,11H,1,8,10,12H2,2-7H3/b11-9+
InChIKeyLLQLQODDQHBSFU-PKNBQFBNSA-N
MW240.46 g/mol
LogP5.66
Rot. Bonds5

About (E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene

(E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene (PubChem CID 126549319) has the molecular formula C15H28S and a molecular weight of 240.46 g/mol. Its IUPAC name is (E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene.

Molecular Properties

Compound Name(E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene
PubChem CID126549319
Molecular FormulaC15H28S
Molecular Weight240.46 g/mol
Exact Mass240.19
IUPAC Name(E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene
SMILESC=C(/C=C/SCC(C)(C)C)CCC(C)(C)C
InChIInChI=1S/C15H28S/c1-13(8-10-14(2,3)4)9-11-16-12-15(5,6)7/h9,11H,1,8,10,12H2,2-7H3/b11-9+
InChIKeyLLQLQODDQHBSFU-PKNBQFBNSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.46
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene?
The IUPAC name of (E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene (CID 126549319) is (E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene.
What is the SMILES notation for (E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene?
The canonical SMILES for (E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene is C=C(/C=C/SCC(C)(C)C)CCC(C)(C)C.
What is the InChIKey of (E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene?
The InChIKey is LLQLQODDQHBSFU-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H28S/c1-13(8-10-14(2,3)4)9-11-16-12-15(5,6)7/h9,11H,1,8,10,12H2,2-7H3/b11-9+.
What are the key properties of (E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene?
(E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene has a molecular weight of 240.46 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2-dimethylpropylsulfanyl)-6,6-dimethyl-3-methylidenehept-1-ene is sourced from PubChem (CID 126549319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).