3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene

C11H20S — CID 13263818

IUPAC3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene
SMILESC=CC(SC(C)C)C(C)(C)C=C
InChIInChI=1S/C11H20S/c1-7-10(12-9(3)4)11(5,6)8-2/h7-10H,1-2H2,3-6H3
InChIKeyMAUAASIFJZPQJY-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.89
Rot. Bonds5

About 3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene

3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene (PubChem CID 13263818) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene.

Molecular Properties

Compound Name3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene
PubChem CID13263818
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene
SMILESC=CC(SC(C)C)C(C)(C)C=C
InChIInChI=1S/C11H20S/c1-7-10(12-9(3)4)11(5,6)8-2/h7-10H,1-2H2,3-6H3
InChIKeyMAUAASIFJZPQJY-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene?
The IUPAC name of 3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene (CID 13263818) is 3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene.
What is the SMILES notation for 3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene?
The canonical SMILES for 3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene is C=CC(SC(C)C)C(C)(C)C=C.
What is the InChIKey of 3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene?
The InChIKey is MAUAASIFJZPQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-7-10(12-9(3)4)11(5,6)8-2/h7-10H,1-2H2,3-6H3.
What are the key properties of 3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene?
3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene has a molecular weight of 184.35 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-propan-2-ylsulfanylhexa-1,5-diene is sourced from PubChem (CID 13263818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).