2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene

C14H28S — CID 89228342

IUPAC2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene
SMILESC=C(CSC(C)(C)C)CC(C)(CC)CC
InChIInChI=1S/C14H28S/c1-8-14(7,9-2)10-12(3)11-15-13(4,5)6/h3,8-11H2,1-2,4-7H3
InChIKeyATMFFSLOHSVBFT-UHFFFAOYSA-N
MW228.44 g/mol
LogP5.29
Rot. Bonds6

About 2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene

2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene (PubChem CID 89228342) has the molecular formula C14H28S and a molecular weight of 228.44 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene
PubChem CID89228342
Molecular FormulaC14H28S
Molecular Weight228.44 g/mol
Exact Mass228.19
IUPAC Name2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene
SMILESC=C(CSC(C)(C)C)CC(C)(CC)CC
InChIInChI=1S/C14H28S/c1-8-14(7,9-2)10-12(3)11-15-13(4,5)6/h3,8-11H2,1-2,4-7H3
InChIKeyATMFFSLOHSVBFT-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.44
LogP ≤ 55.29
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 2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene (CID 89228342) is 2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene is C=C(CSC(C)(C)C)CC(C)(CC)CC.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene?
The InChIKey is ATMFFSLOHSVBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28S/c1-8-14(7,9-2)10-12(3)11-15-13(4,5)6/h3,8-11H2,1-2,4-7H3.
What are the key properties of 2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene?
2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene has a molecular weight of 228.44 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene is sourced from PubChem (CID 89228342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).