13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene

C14H23BrS2 — CID 620275

IUPAC13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene
SMILESCC1=C2CCCCCCCCCCC2=S(Br)S1
InChIInChI=1S/C14H23BrS2/c1-12-13-10-8-6-4-2-3-5-7-9-11-14(13)17(15)16-12/h2-11H2,1H3
InChIKeyFINPROJNLCULAL-UHFFFAOYSA-N
MW335.38 g/mol
LogP6.59
Rot. Bonds

About 13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene

13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene (PubChem CID 620275) has the molecular formula C14H23BrS2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene.

Molecular Properties

Compound Name13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene
PubChem CID620275
Molecular FormulaC14H23BrS2
Molecular Weight335.38 g/mol
Exact Mass334.04
IUPAC Name13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene
SMILESCC1=C2CCCCCCCCCCC2=S(Br)S1
InChIInChI=1S/C14H23BrS2/c1-12-13-10-8-6-4-2-3-5-7-9-11-14(13)17(15)16-12/h2-11H2,1H3
InChIKeyFINPROJNLCULAL-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.38
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene?
The IUPAC name of 13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene (CID 620275) is 13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene.
What is the SMILES notation for 13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene?
The canonical SMILES for 13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene is CC1=C2CCCCCCCCCCC2=S(Br)S1.
What is the InChIKey of 13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene?
The InChIKey is FINPROJNLCULAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrS2/c1-12-13-10-8-6-4-2-3-5-7-9-11-14(13)17(15)16-12/h2-11H2,1H3.
What are the key properties of 13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene?
13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene has a molecular weight of 335.38 g/mol, XLogP of 6.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-15-methyl-13lambda4,14-dithiabicyclo[10.3.0]pentadeca-1(15),12-diene is sourced from PubChem (CID 620275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).