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

C13H26S — CID 89226706

IUPAC3-butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene
SMILESC=C(C)C(SC(C)CC)C(C)(C)CC
InChIInChI=1S/C13H26S/c1-8-11(5)14-12(10(3)4)13(6,7)9-2/h11-12H,3,8-9H2,1-2,4-7H3
InChIKeyAWGJNRUESIEOFA-UHFFFAOYSA-N
MW214.42 g/mol
LogP4.90
Rot. Bonds6

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

3-butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene (PubChem CID 89226706) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is 3-butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene.

Molecular Properties

Compound Name3-butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene
PubChem CID89226706
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Name3-butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene
SMILESC=C(C)C(SC(C)CC)C(C)(C)CC
InChIInChI=1S/C13H26S/c1-8-11(5)14-12(10(3)4)13(6,7)9-2/h11-12H,3,8-9H2,1-2,4-7H3
InChIKeyAWGJNRUESIEOFA-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.42
LogP ≤ 54.90
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-2,4,4-trimethylhex-1-ene?
The IUPAC name of 3-butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene (CID 89226706) is 3-butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene.
What is the SMILES notation for 3-butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene?
The canonical SMILES for 3-butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene is C=C(C)C(SC(C)CC)C(C)(C)CC.
What is the InChIKey of 3-butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene?
The InChIKey is AWGJNRUESIEOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S/c1-8-11(5)14-12(10(3)4)13(6,7)9-2/h11-12H,3,8-9H2,1-2,4-7H3.
What are the key properties of 3-butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene?
3-butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene has a molecular weight of 214.42 g/mol, XLogP of 4.90, 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-2,4,4-trimethylhex-1-ene is sourced from PubChem (CID 89226706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).