4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione

C16H19BrOS3 — CID 141447422

IUPAC4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione
SMILESS=c1sscc1-c1ccc(OCCCCCCCBr)cc1
InChIInChI=1S/C16H19BrOS3/c17-10-4-2-1-3-5-11-18-14-8-6-13(7-9-14)15-12-20-21-16(15)19/h6-9,12H,1-5,10-11H2
InChIKeyKQQKBMACCKFHPH-UHFFFAOYSA-N
MW403.43 g/mol
LogP6.93
Rot. Bonds9

About 4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione

4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione (PubChem CID 141447422) has the molecular formula C16H19BrOS3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione.

Molecular Properties

Compound Name4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione
PubChem CID141447422
Molecular FormulaC16H19BrOS3
Molecular Weight403.43 g/mol
Exact Mass401.98
IUPAC Name4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione
SMILESS=c1sscc1-c1ccc(OCCCCCCCBr)cc1
InChIInChI=1S/C16H19BrOS3/c17-10-4-2-1-3-5-11-18-14-8-6-13(7-9-14)15-12-20-21-16(15)19/h6-9,12H,1-5,10-11H2
InChIKeyKQQKBMACCKFHPH-UHFFFAOYSA-N
XLogP6.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 56.93
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

4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione
CID 142613426
5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione
CID 141447407
CID 147476993
CID 147476993
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
3-[4-(6-bromohexoxy)phenyl]furan
CID 125472895
4,7-bis[4-(6-bromohexoxy)phenyl]-2,9-dimethyl-1,10-phenanthroline
CID 169016928
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
4-(6-bromohexoxy)-N-(4-bromophenyl)aniline
CID 174759190

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione?
The IUPAC name of 4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione (CID 141447422) is 4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione.
What is the SMILES notation for 4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione?
The canonical SMILES for 4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione is S=c1sscc1-c1ccc(OCCCCCCCBr)cc1.
What is the InChIKey of 4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione?
The InChIKey is KQQKBMACCKFHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrOS3/c17-10-4-2-1-3-5-11-18-14-8-6-13(7-9-14)15-12-20-21-16(15)19/h6-9,12H,1-5,10-11H2.
What are the key properties of 4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione?
4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione has a molecular weight of 403.43 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-bromoheptoxy)phenyl]dithiole-3-thione is sourced from PubChem (CID 141447422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).