3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene

C16H32O2S2 — CID 12739556

IUPAC3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene
SMILESC=CC(CCCCCCCCCC)C(SC)S(C)(=O)=O
InChIInChI=1S/C16H32O2S2/c1-5-7-8-9-10-11-12-13-14-15(6-2)16(19-3)20(4,17)18/h6,15-16H,2,5,7-14H2,1,3-4H3
InChIKeyKDGCIYFAPIZKGY-UHFFFAOYSA-N
MW320.56 g/mol
LogP5.05
Rot. Bonds13

About 3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene

3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene (PubChem CID 12739556) has the molecular formula C16H32O2S2 and a molecular weight of 320.56 g/mol. Its IUPAC name is 3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene.

Molecular Properties

Compound Name3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene
PubChem CID12739556
Molecular FormulaC16H32O2S2
Molecular Weight320.56 g/mol
Exact Mass320.18
IUPAC Name3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene
SMILESC=CC(CCCCCCCCCC)C(SC)S(C)(=O)=O
InChIInChI=1S/C16H32O2S2/c1-5-7-8-9-10-11-12-13-14-15(6-2)16(19-3)20(4,17)18/h6,15-16H,2,5,7-14H2,1,3-4H3
InChIKeyKDGCIYFAPIZKGY-UHFFFAOYSA-N
XLogP5.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene?
The IUPAC name of 3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene (CID 12739556) is 3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene.
What is the SMILES notation for 3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene?
The canonical SMILES for 3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene is C=CC(CCCCCCCCCC)C(SC)S(C)(=O)=O.
What is the InChIKey of 3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene?
The InChIKey is KDGCIYFAPIZKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S2/c1-5-7-8-9-10-11-12-13-14-15(6-2)16(19-3)20(4,17)18/h6,15-16H,2,5,7-14H2,1,3-4H3.
What are the key properties of 3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene?
3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene has a molecular weight of 320.56 g/mol, XLogP of 5.05, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methylsulfanyl(methylsulfonyl)methyl]tridec-1-ene is sourced from PubChem (CID 12739556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).