3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide

C19H34OS — CID 171974309

IUPAC3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide
SMILESCCCCCCCCCCCCC1=CC2CCC(C1)S2=O
InChIInChI=1S/C19H34OS/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-18-13-14-19(16-17)21(18)20/h15,18-19H,2-14,16H2,1H3
InChIKeyJWTKRVNYFWSMLK-UHFFFAOYSA-N
MW310.55 g/mol
LogP5.91
Rot. Bonds11

About 3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide

3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide (PubChem CID 171974309) has the molecular formula C19H34OS and a molecular weight of 310.55 g/mol. Its IUPAC name is 3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide.

Molecular Properties

Compound Name3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide
PubChem CID171974309
Molecular FormulaC19H34OS
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide
SMILESCCCCCCCCCCCCC1=CC2CCC(C1)S2=O
InChIInChI=1S/C19H34OS/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-18-13-14-19(16-17)21(18)20/h15,18-19H,2-14,16H2,1H3
InChIKeyJWTKRVNYFWSMLK-UHFFFAOYSA-N
XLogP5.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-tridecylcyclopropene
CID 22621692
1-dodecylcyclopropene
CID 22621656
N-(3-hexylcyclobut-2-en-1-yl)sulfanylheptan-1-amine
CID 91470128
1-pentylcyclopropene
CID 159067584
3-dodecylcyclopent-2-en-1-amine
CID 65174520
4-dodecylcyclohex-3-en-1-one
CID 83262280
3-decylcyclopent-2-en-1-amine
CID 65174759
(4R)-4-hydroxy-2-pentylcyclopent-2-en-1-one
CID 13158022
(1R,5S)-3-butylbicyclo[3.2.0]hept-3-en-6-one
CID 129409262
dimethyl-(3-octylcyclobut-2-en-1-yl)-phenylsilane
CID 101095441
3-pentylcyclopent-2-en-1-amine
CID 65174875
4-pentylcyclohex-3-en-1-one
CID 15219552

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide?
The IUPAC name of 3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide (CID 171974309) is 3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide.
What is the SMILES notation for 3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide?
The canonical SMILES for 3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide is CCCCCCCCCCCCC1=CC2CCC(C1)S2=O.
What is the InChIKey of 3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide?
The InChIKey is JWTKRVNYFWSMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34OS/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-18-13-14-19(16-17)21(18)20/h15,18-19H,2-14,16H2,1H3.
What are the key properties of 3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide?
3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide has a molecular weight of 310.55 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-8λ4-thiabicyclo[3.2.1]oct-2-ene 8-oxide is sourced from PubChem (CID 171974309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).