(5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane

C15H30S — CID 89281037

IUPAC(5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane
SMILESC/C=C(\CCC(C)SC(C)CC)C(C)CC
InChIInChI=1S/C15H30S/c1-7-12(4)15(9-3)11-10-14(6)16-13(5)8-2/h9,12-14H,7-8,10-11H2,1-6H3/b15-9+
InChIKeyVCJFRPIGTDJDKR-OQLLNIDSSA-N
MW242.47 g/mol
LogP5.68
Rot. Bonds8

About (5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane

(5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane (PubChem CID 89281037) has the molecular formula C15H30S and a molecular weight of 242.47 g/mol. Its IUPAC name is (5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane.

Molecular Properties

Compound Name(5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane
PubChem CID89281037
Molecular FormulaC15H30S
Molecular Weight242.47 g/mol
Exact Mass242.21
IUPAC Name(5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane
SMILESC/C=C(\CCC(C)SC(C)CC)C(C)CC
InChIInChI=1S/C15H30S/c1-7-12(4)15(9-3)11-10-14(6)16-13(5)8-2/h9,12-14H,7-8,10-11H2,1-6H3/b15-9+
InChIKeyVCJFRPIGTDJDKR-OQLLNIDSSA-N
XLogP5.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.47
LogP ≤ 55.68
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 (5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane?
The IUPAC name of (5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane (CID 89281037) is (5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane.
What is the SMILES notation for (5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane?
The canonical SMILES for (5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane is C/C=C(\CCC(C)SC(C)CC)C(C)CC.
What is the InChIKey of (5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane?
The InChIKey is VCJFRPIGTDJDKR-OQLLNIDSSA-N. The full InChI is InChI=1S/C15H30S/c1-7-12(4)15(9-3)11-10-14(6)16-13(5)8-2/h9,12-14H,7-8,10-11H2,1-6H3/b15-9+.
What are the key properties of (5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane?
(5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane has a molecular weight of 242.47 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-butan-2-ylsulfanyl-5-ethylidene-6-methyloctane is sourced from PubChem (CID 89281037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).