4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene

C14H26S — CID 88878107

IUPAC4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene
SMILESC=CCC(CC)(CC=C)CSC(C)(C)C
InChIInChI=1S/C14H26S/c1-7-10-14(9-3,11-8-2)12-15-13(4,5)6/h7-8H,1-2,9-12H2,3-6H3
InChIKeyQSQSSFPJJROBAY-UHFFFAOYSA-N
MW226.43 g/mol
LogP5.07
Rot. Bonds7

About 4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene

4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene (PubChem CID 88878107) has the molecular formula C14H26S and a molecular weight of 226.43 g/mol. Its IUPAC name is 4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene.

Molecular Properties

Compound Name4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene
PubChem CID88878107
Molecular FormulaC14H26S
Molecular Weight226.43 g/mol
Exact Mass226.18
IUPAC Name4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene
SMILESC=CCC(CC)(CC=C)CSC(C)(C)C
InChIInChI=1S/C14H26S/c1-7-10-14(9-3,11-8-2)12-15-13(4,5)6/h7-8H,1-2,9-12H2,3-6H3
InChIKeyQSQSSFPJJROBAY-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.43
LogP ≤ 55.07
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 4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene?
The IUPAC name of 4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene (CID 88878107) is 4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene.
What is the SMILES notation for 4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene?
The canonical SMILES for 4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene is C=CCC(CC)(CC=C)CSC(C)(C)C.
What is the InChIKey of 4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene?
The InChIKey is QSQSSFPJJROBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26S/c1-7-10-14(9-3,11-8-2)12-15-13(4,5)6/h7-8H,1-2,9-12H2,3-6H3.
What are the key properties of 4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene?
4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene has a molecular weight of 226.43 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfanylmethyl)-4-ethylhepta-1,6-diene is sourced from PubChem (CID 88878107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).