4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione

C12H11BrOS3 — CID 142613426

IUPAC4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione
SMILESS=c1sscc1-c1ccc(OCCCBr)cc1
InChIInChI=1S/C12H11BrOS3/c13-6-1-7-14-10-4-2-9(3-5-10)11-8-16-17-12(11)15/h2-5,8H,1,6-7H2
InChIKeyUWKMLZBEWASBFI-UHFFFAOYSA-N
MW347.32 g/mol
LogP5.37
Rot. Bonds5

About 4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione

4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione (PubChem CID 142613426) has the molecular formula C12H11BrOS3 and a molecular weight of 347.32 g/mol. Its IUPAC name is 4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione.

Molecular Properties

Compound Name4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione
PubChem CID142613426
Molecular FormulaC12H11BrOS3
Molecular Weight347.32 g/mol
Exact Mass345.92
IUPAC Name4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione
SMILESS=c1sscc1-c1ccc(OCCCBr)cc1
InChIInChI=1S/C12H11BrOS3/c13-6-1-7-14-10-4-2-9(3-5-10)11-8-16-17-12(11)15/h2-5,8H,1,6-7H2
InChIKeyUWKMLZBEWASBFI-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.32
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione?
The IUPAC name of 4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione (CID 142613426) is 4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione.
What is the SMILES notation for 4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione?
The canonical SMILES for 4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione is S=c1sscc1-c1ccc(OCCCBr)cc1.
What is the InChIKey of 4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione?
The InChIKey is UWKMLZBEWASBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrOS3/c13-6-1-7-14-10-4-2-9(3-5-10)11-8-16-17-12(11)15/h2-5,8H,1,6-7H2.
What are the key properties of 4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione?
4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione has a molecular weight of 347.32 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione is sourced from PubChem (CID 142613426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).