(3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene

C14H24S — CID 146576893

IUPAC(3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene
SMILESC=CS/C(=C(\C=C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H24S/c1-9-11(13(3,4)5)12(15-10-2)14(6,7)8/h9-10H,1-2H2,3-8H3/b12-11+
InChIKeyYJYKEVSLCUXHHL-VAWYXSNFSA-N
MW224.41 g/mol
LogP5.40
Rot. Bonds3

About (3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene

(3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene (PubChem CID 146576893) has the molecular formula C14H24S and a molecular weight of 224.41 g/mol. Its IUPAC name is (3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene.

Molecular Properties

Compound Name(3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene
PubChem CID146576893
Molecular FormulaC14H24S
Molecular Weight224.41 g/mol
Exact Mass224.16
IUPAC Name(3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene
SMILESC=CS/C(=C(\C=C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H24S/c1-9-11(13(3,4)5)12(15-10-2)14(6,7)8/h9-10H,1-2H2,3-8H3/b12-11+
InChIKeyYJYKEVSLCUXHHL-VAWYXSNFSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.41
LogP ≤ 55.40
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 (3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene?
The IUPAC name of (3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene (CID 146576893) is (3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene.
What is the SMILES notation for (3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene?
The canonical SMILES for (3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene is C=CS/C(=C(\C=C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene?
The InChIKey is YJYKEVSLCUXHHL-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H24S/c1-9-11(13(3,4)5)12(15-10-2)14(6,7)8/h9-10H,1-2H2,3-8H3/b12-11+.
What are the key properties of (3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene?
(3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene has a molecular weight of 224.41 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-tert-butyl-4-ethenylsulfanyl-5,5-dimethylhexa-1,3-diene is sourced from PubChem (CID 146576893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).