3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene

C15H28S — CID 134219829

IUPAC3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene
SMILESC=CC(CC)CC(C=C)CSC(C)C(C)C
InChIInChI=1S/C15H28S/c1-7-14(8-2)10-15(9-3)11-16-13(6)12(4)5/h7,9,12-15H,1,3,8,10-11H2,2,4-6H3
InChIKeyQNQFZFXYOTZHMN-UHFFFAOYSA-N
MW240.46 g/mol
LogP5.17
Rot. Bonds9

About 3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene

3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene (PubChem CID 134219829) has the molecular formula C15H28S and a molecular weight of 240.46 g/mol. Its IUPAC name is 3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene.

Molecular Properties

Compound Name3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene
PubChem CID134219829
Molecular FormulaC15H28S
Molecular Weight240.46 g/mol
Exact Mass240.19
IUPAC Name3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene
SMILESC=CC(CC)CC(C=C)CSC(C)C(C)C
InChIInChI=1S/C15H28S/c1-7-14(8-2)10-15(9-3)11-16-13(6)12(4)5/h7,9,12-15H,1,3,8,10-11H2,2,4-6H3
InChIKeyQNQFZFXYOTZHMN-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-Methyl-5-methylsulfanyl-5-propan-2-ylsulfanyl-4-prop-1-en-2-ylocta-1,7-diene
CID 13610908
6-Tert-butylsulfanylhex-1-ene
CID 12385582
1-Pentylsulfanylethenylcyclohexane
CID 58150596
6-Fluoro-3,6-dimethyl-5-(methylsulfanylmethyl)hept-1-ene
CID 123687972
(3S,4S,5S)-3,4-dimethyl-5-methylsulfanylnon-1-ene
CID 10910550
2-Ethenyl-2-prop-2-enylthiolane
CID 12351802
5-Heptan-3-yl-2,3-dihydrothiophene
CID 100984300
(2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane
CID 134945717
(4S,5S)-4-methyl-5-methylsulfanylhex-1-ene
CID 134980226
2-Butylsulfanyl-5-methyl-3-prop-2-enylselenolane
CID 134989037
(4S,5S)-4-methyl-5-methylsulfanylnon-1-ene
CID 135060143

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene?
The IUPAC name of 3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene (CID 134219829) is 3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene.
What is the SMILES notation for 3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene?
The canonical SMILES for 3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene is C=CC(CC)CC(C=C)CSC(C)C(C)C.
What is the InChIKey of 3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene?
The InChIKey is QNQFZFXYOTZHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28S/c1-7-14(8-2)10-15(9-3)11-16-13(6)12(4)5/h7,9,12-15H,1,3,8,10-11H2,2,4-6H3.
What are the key properties of 3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene?
3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene has a molecular weight of 240.46 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(3-methylbutan-2-ylsulfanylmethyl)hepta-1,6-diene is sourced from PubChem (CID 134219829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).