5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione

C17H21BrOS3 — CID 141447407

IUPAC5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione
SMILESS=c1cc(-c2ccc(OCCCCCCCCBr)cc2)ss1
InChIInChI=1S/C17H21BrOS3/c18-11-5-3-1-2-4-6-12-19-15-9-7-14(8-10-15)16-13-17(20)22-21-16/h7-10,13H,1-6,11-12H2
InChIKeyGHNRWWLWJZAQCP-UHFFFAOYSA-N
MW417.46 g/mol
LogP7.32
Rot. Bonds10

About 5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione

5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione (PubChem CID 141447407) has the molecular formula C17H21BrOS3 and a molecular weight of 417.46 g/mol. Its IUPAC name is 5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione.

Molecular Properties

Compound Name5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione
PubChem CID141447407
Molecular FormulaC17H21BrOS3
Molecular Weight417.46 g/mol
Exact Mass415.99
IUPAC Name5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione
SMILESS=c1cc(-c2ccc(OCCCCCCCCBr)cc2)ss1
InChIInChI=1S/C17H21BrOS3/c18-11-5-3-1-2-4-6-12-19-15-9-7-14(8-10-15)16-13-17(20)22-21-16/h7-10,13H,1-6,11-12H2
InChIKeyGHNRWWLWJZAQCP-UHFFFAOYSA-N
XLogP7.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 57.32
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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Related Compounds

ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate
CID 155531720
4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione
CID 141447422
N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide
CID 46906239
5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride
CID 46837995
CID 147476993
CID 147476993
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
1,3-bis(10-bromodecoxy)benzene
CID 11800753
4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate
CID 132578450
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591

Frequently Asked Questions

What is the IUPAC name of 5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione?
The IUPAC name of 5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione (CID 141447407) is 5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione.
What is the SMILES notation for 5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione?
The canonical SMILES for 5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione is S=c1cc(-c2ccc(OCCCCCCCCBr)cc2)ss1.
What is the InChIKey of 5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione?
The InChIKey is GHNRWWLWJZAQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrOS3/c18-11-5-3-1-2-4-6-12-19-15-9-7-14(8-10-15)16-13-17(20)22-21-16/h7-10,13H,1-6,11-12H2.
What are the key properties of 5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione?
5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione has a molecular weight of 417.46 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione is sourced from PubChem (CID 141447407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).