[4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate

C12H20F3NO2S2 — CID 144560325

IUPAC[4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate
SMILESCC(F)(CCOC(=O)C1CCCCC1)C(F)(F)SSN
InChIInChI=1S/C12H20F3NO2S2/c1-11(13,12(14,15)19-20-16)7-8-18-10(17)9-5-3-2-4-6-9/h9H,2-8,16H2,1H3
InChIKeyHPIQYOSUBAVKSD-UHFFFAOYSA-N
MW331.43 g/mol
LogP4.08
Rot. Bonds7

About [4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate

[4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate (PubChem CID 144560325) has the molecular formula C12H20F3NO2S2 and a molecular weight of 331.43 g/mol. Its IUPAC name is [4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate
PubChem CID144560325
Molecular FormulaC12H20F3NO2S2
Molecular Weight331.43 g/mol
Exact Mass331.09
IUPAC Name[4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate
SMILESCC(F)(CCOC(=O)C1CCCCC1)C(F)(F)SSN
InChIInChI=1S/C12H20F3NO2S2/c1-11(13,12(14,15)19-20-16)7-8-18-10(17)9-5-3-2-4-6-9/h9H,2-8,16H2,1H3
InChIKeyHPIQYOSUBAVKSD-UHFFFAOYSA-N
XLogP4.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4,4-difluoro-3,3-dimethylpentyl) cyclohexanecarboxylate
CID 118696020
2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide
CID 162451101
[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate
CID 121403018
5-[4-(cyclohexanecarbonyloxy)-2-methylbutan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonic acid
CID 176875263
2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate
CID 67966979
2-aminoethyl cyclohexanecarboxylate;hydrochloride
CID 67519694
2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate
CID 68733385
2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate
CID 59203981
2-propoxyethyl cyclohexanecarboxylate
CID 66700127
(3-amino-2,2-difluoropropyl) cyclohexanecarboxylate
CID 157087017
3,3-difluorobutan-2-yl cyclohexanecarboxylate
CID 67967114

Frequently Asked Questions

What is the IUPAC name of [4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate?
The IUPAC name of [4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate (CID 144560325) is [4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate?
The canonical SMILES for [4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate is CC(F)(CCOC(=O)C1CCCCC1)C(F)(F)SSN.
What is the InChIKey of [4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate?
The InChIKey is HPIQYOSUBAVKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2S2/c1-11(13,12(14,15)19-20-16)7-8-18-10(17)9-5-3-2-4-6-9/h9H,2-8,16H2,1H3.
What are the key properties of [4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate?
[4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate has a molecular weight of 331.43 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminodisulfanyl)-3,4,4-trifluoro-3-methylbutyl] cyclohexanecarboxylate is sourced from PubChem (CID 144560325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).