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

C12H24S — CID 88878088

IUPAC4-(tert-butylsulfanylmethyl)-4-methylhex-1-ene
SMILESC=CCC(C)(CC)CSC(C)(C)C
InChIInChI=1S/C12H24S/c1-7-9-12(6,8-2)10-13-11(3,4)5/h7H,1,8-10H2,2-6H3
InChIKeyCAAAUBDTGYSVIJ-UHFFFAOYSA-N
MW200.39 g/mol
LogP4.51
Rot. Bonds5

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

4-(tert-butylsulfanylmethyl)-4-methylhex-1-ene (PubChem CID 88878088) has the molecular formula C12H24S and a molecular weight of 200.39 g/mol. Its IUPAC name is 4-(tert-butylsulfanylmethyl)-4-methylhex-1-ene.

Molecular Properties

Compound Name4-(tert-butylsulfanylmethyl)-4-methylhex-1-ene
PubChem CID88878088
Molecular FormulaC12H24S
Molecular Weight200.39 g/mol
Exact Mass200.16
IUPAC Name4-(tert-butylsulfanylmethyl)-4-methylhex-1-ene
SMILESC=CCC(C)(CC)CSC(C)(C)C
InChIInChI=1S/C12H24S/c1-7-9-12(6,8-2)10-13-11(3,4)5/h7H,1,8-10H2,2-6H3
InChIKeyCAAAUBDTGYSVIJ-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.39
LogP ≤ 54.51
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-methylhex-1-ene?
The IUPAC name of 4-(tert-butylsulfanylmethyl)-4-methylhex-1-ene (CID 88878088) is 4-(tert-butylsulfanylmethyl)-4-methylhex-1-ene.
What is the SMILES notation for 4-(tert-butylsulfanylmethyl)-4-methylhex-1-ene?
The canonical SMILES for 4-(tert-butylsulfanylmethyl)-4-methylhex-1-ene is C=CCC(C)(CC)CSC(C)(C)C.
What is the InChIKey of 4-(tert-butylsulfanylmethyl)-4-methylhex-1-ene?
The InChIKey is CAAAUBDTGYSVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S/c1-7-9-12(6,8-2)10-13-11(3,4)5/h7H,1,8-10H2,2-6H3.
What are the key properties of 4-(tert-butylsulfanylmethyl)-4-methylhex-1-ene?
4-(tert-butylsulfanylmethyl)-4-methylhex-1-ene has a molecular weight of 200.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfanylmethyl)-4-methylhex-1-ene is sourced from PubChem (CID 88878088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).