3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene

C12H24S — CID 89226691

IUPAC3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene
SMILESC=CC(SC(C)CC)C(C)(C)CC
InChIInChI=1S/C12H24S/c1-7-10(4)13-11(8-2)12(5,6)9-3/h8,10-11H,2,7,9H2,1,3-6H3
InChIKeyRSEQVGPEAUKEEX-UHFFFAOYSA-N
MW200.39 g/mol
LogP4.51
Rot. Bonds6

About 3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene

3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene (PubChem CID 89226691) has the molecular formula C12H24S and a molecular weight of 200.39 g/mol. Its IUPAC name is 3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene.

Molecular Properties

Compound Name3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene
PubChem CID89226691
Molecular FormulaC12H24S
Molecular Weight200.39 g/mol
Exact Mass200.16
IUPAC Name3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene
SMILESC=CC(SC(C)CC)C(C)(C)CC
InChIInChI=1S/C12H24S/c1-7-10(4)13-11(8-2)12(5,6)9-3/h8,10-11H,2,7,9H2,1,3-6H3
InChIKeyRSEQVGPEAUKEEX-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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 3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene?
The IUPAC name of 3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene (CID 89226691) is 3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene.
What is the SMILES notation for 3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene?
The canonical SMILES for 3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene is C=CC(SC(C)CC)C(C)(C)CC.
What is the InChIKey of 3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene?
The InChIKey is RSEQVGPEAUKEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24S/c1-7-10(4)13-11(8-2)12(5,6)9-3/h8,10-11H,2,7,9H2,1,3-6H3.
What are the key properties of 3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene?
3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene has a molecular weight of 200.39 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfanyl-4,4-dimethylhex-1-ene is sourced from PubChem (CID 89226691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).