N-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline

C19H30F3NOS2 — CID 143820626

IUPACN-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline
SMILESCC(C)(C)S(C)(C)OC1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H30F3NOS2/c1-18(2,3)26(4,5)24-16-10-6-14(7-11-16)23-15-8-12-17(13-9-15)25-19(20,21)22/h8-9,12-14,16,23H,6-7,10-11H2,1-5H3
InChIKeyKDNRXMYHPNOQCJ-UHFFFAOYSA-N
MW409.58 g/mol
LogP6.82
Rot. Bonds5

About N-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline

N-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline (PubChem CID 143820626) has the molecular formula C19H30F3NOS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is N-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline
PubChem CID143820626
Molecular FormulaC19H30F3NOS2
Molecular Weight409.58 g/mol
Exact Mass409.17
IUPAC NameN-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline
SMILESCC(C)(C)S(C)(C)OC1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H30F3NOS2/c1-18(2,3)26(4,5)24-16-10-6-14(7-11-16)23-15-8-12-17(13-9-15)25-19(20,21)22/h8-9,12-14,16,23H,6-7,10-11H2,1-5H3
InChIKeyKDNRXMYHPNOQCJ-UHFFFAOYSA-N
XLogP6.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline (CID 143820626) is N-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline is CC(C)(C)S(C)(C)OC1CCC(Nc2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is KDNRXMYHPNOQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3NOS2/c1-18(2,3)26(4,5)24-16-10-6-14(7-11-16)23-15-8-12-17(13-9-15)25-19(20,21)22/h8-9,12-14,16,23H,6-7,10-11H2,1-5H3.
What are the key properties of N-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline?
N-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 409.58 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 143820626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).