4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene

C8H7F3OS2 — CID 123568953

IUPAC4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene
SMILESCOc1ccc(SS)cc1C(F)(F)F
InChIInChI=1S/C8H7F3OS2/c1-12-7-3-2-5(14-13)4-6(7)8(9,10)11/h2-4,13H,1H3
InChIKeyPROVRQXWDHZIGQ-UHFFFAOYSA-N
MW240.27 g/mol
LogP3.65
Rot. Bonds2

About 4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene

4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene (PubChem CID 123568953) has the molecular formula C8H7F3OS2 and a molecular weight of 240.27 g/mol. Its IUPAC name is 4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene
PubChem CID123568953
Molecular FormulaC8H7F3OS2
Molecular Weight240.27 g/mol
Exact Mass239.99
IUPAC Name4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene
SMILESCOc1ccc(SS)cc1C(F)(F)F
InChIInChI=1S/C8H7F3OS2/c1-12-7-3-2-5(14-13)4-6(7)8(9,10)11/h2-4,13H,1H3
InChIKeyPROVRQXWDHZIGQ-UHFFFAOYSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-methoxy-3-(trifluoromethyl)phenyl]sulfanylphenol
CID 91879718
1-methoxy-4-propan-2-yl-2-(trifluoromethyl)benzene
CID 22952870
2-[4-(disulfanyl)-2-methoxyphenyl]-2-methylpropan-1-ol
CID 123503724
(1R)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 131503753
4-ethoxy-1-methoxy-2-(trifluoromethyl)benzene
CID 175522284
4-[4-methoxy-3-(trifluoromethyl)phenyl]aniline
CID 166784771
1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene
CID 121234937
N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117315144
CID 140844480
CID 140844480
4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride
CID 87540126
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
CID 168512080

Frequently Asked Questions

What is the IUPAC name of 4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene (CID 123568953) is 4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene is COc1ccc(SS)cc1C(F)(F)F.
What is the InChIKey of 4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene?
The InChIKey is PROVRQXWDHZIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3OS2/c1-12-7-3-2-5(14-13)4-6(7)8(9,10)11/h2-4,13H,1H3.
What are the key properties of 4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene?
4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene has a molecular weight of 240.27 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene is sourced from PubChem (CID 123568953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).