dimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane

C18H19F5S — CID 139337735

IUPACdimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane
SMILESCC(CCc1ccccc1)S(C)(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H19F5S/c1-11(9-10-12-7-5-4-6-8-12)24(2,3)18-16(22)14(20)13(19)15(21)17(18)23/h4-8,11H,9-10H2,1-3H3
InChIKeyQKKPEHFWZYVASU-UHFFFAOYSA-N
MW362.41 g/mol
LogP5.83
Rot. Bonds5

About dimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane

dimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane (PubChem CID 139337735) has the molecular formula C18H19F5S and a molecular weight of 362.41 g/mol. Its IUPAC name is dimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane.

Molecular Properties

Compound Namedimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane
PubChem CID139337735
Molecular FormulaC18H19F5S
Molecular Weight362.41 g/mol
Exact Mass362.11
IUPAC Namedimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane
SMILESCC(CCc1ccccc1)S(C)(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H19F5S/c1-11(9-10-12-7-5-4-6-8-12)24(2,3)18-16(22)14(20)13(19)15(21)17(18)23/h4-8,11H,9-10H2,1-3H3
InChIKeyQKKPEHFWZYVASU-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.41
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-phenylbutan-2-amine
CID 6994564
(4-phenylbutan-2-ylamino) thiohypofluorite
CID 138664614
1-(2,3,4,5,6-pentafluorophenyl)-3-phenylpropan-1-ol
CID 114978840
4-methylsulfonyl-1-phenylpentan-3-amine
CID 115794244
ethene;3-methylbutylbenzene
CID 145421013
(2R)-4-phenylbutane-2-thiol
CID 28974861
trimethyl(2-phenylethyl)phosphanium
CID 10777798
dimethyl-(4-phenylbutan-2-yl)-(2,3,4,5-tetrafluoro-6-methylphenyl)silane
CID 158826171
CID 173414157
CID 173414157
1-methylsulfonyl-4-phenylbutan-2-amine
CID 115601043
(2R,4S)-6-phenylhexane-2,4-diol
CID 101030295
1-(2,6-difluoro-3-methylphenyl)-3-phenylpropan-1-amine
CID 82822872

Frequently Asked Questions

What is the IUPAC name of dimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane?
The IUPAC name of dimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane (CID 139337735) is dimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane.
What is the SMILES notation for dimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane?
The canonical SMILES for dimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane is CC(CCc1ccccc1)S(C)(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of dimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane?
The InChIKey is QKKPEHFWZYVASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5S/c1-11(9-10-12-7-5-4-6-8-12)24(2,3)18-16(22)14(20)13(19)15(21)17(18)23/h4-8,11H,9-10H2,1-3H3.
What are the key properties of dimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane?
dimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane has a molecular weight of 362.41 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2,3,4,5,6-pentafluorophenyl)-(4-phenylbutan-2-yl)-λ4-sulfane is sourced from PubChem (CID 139337735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).