1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane

C17H31F3OS — CID 90728849

IUPAC1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane
SMILESCSC(C)C(C(C)OC1CCC(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C17H31F3OS/c1-11(15(12(2)22-6)17(18,19)20)21-14-9-7-13(8-10-14)16(3,4)5/h11-15H,7-10H2,1-6H3
InChIKeyCPZRWIXAKAUATO-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.93
Rot. Bonds5

About 1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane

1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane (PubChem CID 90728849) has the molecular formula C17H31F3OS and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane
PubChem CID90728849
Molecular FormulaC17H31F3OS
Molecular Weight340.50 g/mol
Exact Mass340.20
IUPAC Name1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane
SMILESCSC(C)C(C(C)OC1CCC(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C17H31F3OS/c1-11(15(12(2)22-6)17(18,19)20)21-14-9-7-13(8-10-14)16(3,4)5/h11-15H,7-10H2,1-6H3
InChIKeyCPZRWIXAKAUATO-UHFFFAOYSA-N
XLogP5.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid
CID 70926789
1-tert-butyl-4-hexan-2-yloxycyclohexane
CID 126552494
1-propan-2-yloxy-4-[2-(4-propan-2-yloxycyclohexyl)propan-2-yl]cyclohexane
CID 140623503
(4-tert-butylcyclohexyl) 2-aminopropanoate
CID 134275892
1-tert-butyl-4-(trifluoromethyl)cyclohexane
CID 23233590
(Z,5R)-6-(4-tert-butylcyclohexyl)oxy-5-ethyl-5-methylhept-2-en-4-imine
CID 134513454
tert-butylcyclopropane;1-cyclopropylethylcyclopropane
CID 157166349
4-(4-tert-butylcyclohexyl)oxycyclohexan-1-ol
CID 102283442
(3S)-3-cyclopropyloxy-2,4-dimethylpentan-2-ol
CID 58469119
bis(4-tert-butylcyclohexyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 70925701
4-[2-[4-[1-[4-[1-[4-[2-(4-hydroxycyclohexyl)propan-2-yl]cyclohexyl]oxyethoxy]cyclohexyl]oxyethoxy]cyclohexyl]propan-2-yl]cyclohexan-1-ol
CID 140509318
1,4-ditert-butylcycloheptane
CID 58579546

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane?
The IUPAC name of 1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane (CID 90728849) is 1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane.
What is the SMILES notation for 1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane?
The canonical SMILES for 1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane is CSC(C)C(C(C)OC1CCC(C(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of 1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane?
The InChIKey is CPZRWIXAKAUATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3OS/c1-11(15(12(2)22-6)17(18,19)20)21-14-9-7-13(8-10-14)16(3,4)5/h11-15H,7-10H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane?
1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane has a molecular weight of 340.50 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[4-methylsulfanyl-3-(trifluoromethyl)pentan-2-yl]oxycyclohexane is sourced from PubChem (CID 90728849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).