3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane

C15H26S — CID 54377671

IUPAC3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane
SMILESCC=C(C)CCC=C(C)CCC1SC1(C)C
InChIInChI=1S/C15H26S/c1-6-12(2)8-7-9-13(3)10-11-14-15(4,5)16-14/h6,9,14H,7-8,10-11H2,1-5H3
InChIKeyUXSALDKEOSQXOK-UHFFFAOYSA-N
MW238.44 g/mol
LogP5.35
Rot. Bonds6

About 3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane

3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane (PubChem CID 54377671) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is 3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane.

Molecular Properties

Compound Name3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane
PubChem CID54377671
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane
SMILESCC=C(C)CCC=C(C)CCC1SC1(C)C
InChIInChI=1S/C15H26S/c1-6-12(2)8-7-9-13(3)10-11-14-15(4,5)16-14/h6,9,14H,7-8,10-11H2,1-5H3
InChIKeyUXSALDKEOSQXOK-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.44
LogP ≤ 55.35
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 3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane?
The IUPAC name of 3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane (CID 54377671) is 3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane.
What is the SMILES notation for 3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane?
The canonical SMILES for 3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane is CC=C(C)CCC=C(C)CCC1SC1(C)C.
What is the InChIKey of 3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane?
The InChIKey is UXSALDKEOSQXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26S/c1-6-12(2)8-7-9-13(3)10-11-14-15(4,5)16-14/h6,9,14H,7-8,10-11H2,1-5H3.
What are the key properties of 3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane?
3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane has a molecular weight of 238.44 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethylnona-3,7-dienyl)-2,2-dimethylthiirane is sourced from PubChem (CID 54377671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).