6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide

C15H20F3NO2S2 — CID 46871092

IUPAC6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide
SMILESO=C(CCCCC(S)CCS)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO2S2/c16-15(17,18)21-12-7-5-11(6-8-12)19-14(20)4-2-1-3-13(23)9-10-22/h5-8,13,22-23H,1-4,9-10H2,(H,19,20)
InChIKeyXTNJWOPRVFAZIF-UHFFFAOYSA-N
MW367.46 g/mol
LogP4.70
Rot. Bonds9

About 6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide

6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide (PubChem CID 46871092) has the molecular formula C15H20F3NO2S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide.

Molecular Properties

Compound Name6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide
PubChem CID46871092
Molecular FormulaC15H20F3NO2S2
Molecular Weight367.46 g/mol
Exact Mass367.09
IUPAC Name6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide
SMILESO=C(CCCCC(S)CCS)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO2S2/c16-15(17,18)21-12-7-5-11(6-8-12)19-14(20)4-2-1-3-13(23)9-10-22/h5-8,13,22-23H,1-4,9-10H2,(H,19,20)
InChIKeyXTNJWOPRVFAZIF-UHFFFAOYSA-N
XLogP4.70
TPSA38.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 79198633
5-amino-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 82848288
4-amino-N-[4-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119262786
2-[[4-[6,8-bis(sulfanyl)octanoylamino]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102340984
3,3,3-trifluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 174736453
N-[4-oxo-4-[4-(trifluoromethoxy)anilino]butyl]benzamide
CID 39753699
N'-[4-(trifluoromethoxy)phenyl]propanediamide
CID 140529911
2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 107020504
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
2-(2-hydroxyethylamino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 71628791
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-propan-2-ylazanium
CID 2098849
3-(2-fluorophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 16567888

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide?
The IUPAC name of 6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide (CID 46871092) is 6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide.
What is the SMILES notation for 6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide?
The canonical SMILES for 6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide is O=C(CCCCC(S)CCS)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide?
The InChIKey is XTNJWOPRVFAZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2S2/c16-15(17,18)21-12-7-5-11(6-8-12)19-14(20)4-2-1-3-13(23)9-10-22/h5-8,13,22-23H,1-4,9-10H2,(H,19,20).
What are the key properties of 6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide?
6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide has a molecular weight of 367.46 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(sulfanyl)-N-[4-(trifluoromethoxy)phenyl]octanamide is sourced from PubChem (CID 46871092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).