3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane

C14H23F3S — CID 163814764

IUPAC3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane
SMILESCSC1(C(F)(F)F)CC(CC2(C(C)(C)C)CC2)C1
InChIInChI=1S/C14H23F3S/c1-11(2,3)12(5-6-12)7-10-8-13(9-10,18-4)14(15,16)17/h10H,5-9H2,1-4H3
InChIKeyNQINGYHLDVNGGX-UHFFFAOYSA-N
MW280.40 g/mol
LogP5.28
Rot. Bonds3

About 3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane

3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane (PubChem CID 163814764) has the molecular formula C14H23F3S and a molecular weight of 280.40 g/mol. Its IUPAC name is 3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane.

Molecular Properties

Compound Name3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane
PubChem CID163814764
Molecular FormulaC14H23F3S
Molecular Weight280.40 g/mol
Exact Mass280.15
IUPAC Name3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane
SMILESCSC1(C(F)(F)F)CC(CC2(C(C)(C)C)CC2)C1
InChIInChI=1S/C14H23F3S/c1-11(2,3)12(5-6-12)7-10-8-13(9-10,18-4)14(15,16)17/h10H,5-9H2,1-4H3
InChIKeyNQINGYHLDVNGGX-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.40
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-tert-butyl-1-ethylcyclopropane
CID 58798513
1-tert-butyl-2-[2,2-dimethyl-3-[1-(trifluoromethyl)cyclopropyl]propyl]-1-fluorocyclopropane
CID 167068477
trans-(3S,5S)-1,1-difluoro-3-(methylsulfanylmethyl)-5-(trifluoromethyl)cyclohexane
CID 139292427
3-(bromomethyl)-1-(trifluoromethyl)cyclobutan-1-ol
CID 146155869
3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid
CID 84738712
2-[(1-tert-butylcyclopropyl)methyl]isoindole-1,3-dione
CID 89486758
1-(3,3-difluorocyclopentyl)-3,3-difluorobutan-2-ol
CID 127003791
6-[4-(1-tert-butyl-4,4-difluorocyclohexyl)butan-2-yl]-6-methylspiro[2.5]octane
CID 126486831
[1-[4-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-2-methylpropan-2-yl]carbamic acid
CID 175577929
1,1-difluoro-4-(methylsulfanylmethyl)cyclohexane
CID 134254896
[1-(2-fluoropropan-2-yl)cyclohexyl]methanamine
CID 83816490
bis(1-tert-butyl-1-(2,2-dimethylpropyl)cyclopropane);1-(2,2-dimethylpropyl)-1-methylcyclopropane
CID 162149662

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane?
The IUPAC name of 3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane (CID 163814764) is 3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane.
What is the SMILES notation for 3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane?
The canonical SMILES for 3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane is CSC1(C(F)(F)F)CC(CC2(C(C)(C)C)CC2)C1.
What is the InChIKey of 3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane?
The InChIKey is NQINGYHLDVNGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3S/c1-11(2,3)12(5-6-12)7-10-8-13(9-10,18-4)14(15,16)17/h10H,5-9H2,1-4H3.
What are the key properties of 3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane?
3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane has a molecular weight of 280.40 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butylcyclopropyl)methyl]-1-methylsulfanyl-1-(trifluoromethyl)cyclobutane is sourced from PubChem (CID 163814764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).