2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane

C17H32S — CID 129302700

IUPAC2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane
SMILESCCC(C=C(C)C)CC(C)C(C)(C)C(C)C1CS1
InChIInChI=1S/C17H32S/c1-8-15(9-12(2)3)10-13(4)17(6,7)14(5)16-11-18-16/h9,13-16H,8,10-11H2,1-7H3
InChIKeyPZBIHGQQBNAAOC-UHFFFAOYSA-N
MW268.51 g/mol
LogP5.78
Rot. Bonds7

About 2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane

2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane (PubChem CID 129302700) has the molecular formula C17H32S and a molecular weight of 268.51 g/mol. Its IUPAC name is 2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane.

Molecular Properties

Compound Name2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane
PubChem CID129302700
Molecular FormulaC17H32S
Molecular Weight268.51 g/mol
Exact Mass268.22
IUPAC Name2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane
SMILESCCC(C=C(C)C)CC(C)C(C)(C)C(C)C1CS1
InChIInChI=1S/C17H32S/c1-8-15(9-12(2)3)10-13(4)17(6,7)14(5)16-11-18-16/h9,13-16H,8,10-11H2,1-7H3
InChIKeyPZBIHGQQBNAAOC-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane?
The IUPAC name of 2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane (CID 129302700) is 2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane.
What is the SMILES notation for 2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane?
The canonical SMILES for 2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane is CCC(C=C(C)C)CC(C)C(C)(C)C(C)C1CS1.
What is the InChIKey of 2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane?
The InChIKey is PZBIHGQQBNAAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32S/c1-8-15(9-12(2)3)10-13(4)17(6,7)14(5)16-11-18-16/h9,13-16H,8,10-11H2,1-7H3.
What are the key properties of 2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane?
2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane has a molecular weight of 268.51 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-3,3,4,8-tetramethylnon-7-en-2-yl)thiirane is sourced from PubChem (CID 129302700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).