2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene

C16H25F3OS — CID 160787343

IUPAC2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCCC(C[S@@](=O)C(C)(C)C)C1=CCCC=C1C(F)(F)F
InChIInChI=1S/C16H25F3OS/c1-5-8-12(11-21(20)15(2,3)4)13-9-6-7-10-14(13)16(17,18)19/h9-10,12H,5-8,11H2,1-4H3/t12?,21-/m1/s1
InChIKeySBJNGQOJZJQDLV-BLXYSHDZSA-N
MW322.44 g/mol
LogP5.16
Rot. Bonds5

About 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene

2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 160787343) has the molecular formula C16H25F3OS and a molecular weight of 322.44 g/mol. Its IUPAC name is 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID160787343
Molecular FormulaC16H25F3OS
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC Name2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCCCC(C[S@@](=O)C(C)(C)C)C1=CCCC=C1C(F)(F)F
InChIInChI=1S/C16H25F3OS/c1-5-8-12(11-21(20)15(2,3)4)13-9-6-7-10-14(13)16(17,18)19/h9-10,12H,5-8,11H2,1-4H3/t12?,21-/m1/s1
InChIKeySBJNGQOJZJQDLV-BLXYSHDZSA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3,3-Difluorobutylsulfonylmethyl)-1-fluorocyclohexene
CID 59378325
ethylidene-[(E)-3-ethyl-7,8,8,8-tetrafluoro-2-methyl-6-methylidene-7-(trifluoromethyl)oct-4-en-4-yl]-methyl-oxo-lambda6-sulfane
CID 123465752
1-Methyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene
CID 145543781
3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene
CID 158143340
2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-fluorocyclohexa-1,3-diene
CID 162127639
5-Fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfinylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene
CID 175259613
[(E)-2-ethylsulfinyl-3,3,3-trifluoroprop-1-enyl]cyclohexane
CID 10858013
(1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene
CID 11021185
2-(Difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene
CID 12064755
[(Z)-2-ethylsulfinyl-3,3,3-trifluoroprop-1-enyl]cyclohexane
CID 15259638
(4E,6Z)-8-methylidene-5-(1,1,1-trifluoro-4-methylsulfinylbutan-2-yl)undeca-4,6-diene
CID 155730440
1-(1,1-Difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene
CID 162558149

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 160787343) is 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene is CCCC(C[S@@](=O)C(C)(C)C)C1=CCCC=C1C(F)(F)F.
What is the InChIKey of 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is SBJNGQOJZJQDLV-BLXYSHDZSA-N. The full InChI is InChI=1S/C16H25F3OS/c1-5-8-12(11-21(20)15(2,3)4)13-9-6-7-10-14(13)16(17,18)19/h9-10,12H,5-8,11H2,1-4H3/t12?,21-/m1/s1.
What are the key properties of 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene?
2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 322.44 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 160787343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).