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

C15H25FOS — CID 158143340

IUPAC3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene
SMILESCCCC(C[S@@](=O)C(C)(C)C)C1=CCCC(F)=C1
InChIInChI=1S/C15H25FOS/c1-5-7-13(11-18(17)15(2,3)4)12-8-6-9-14(16)10-12/h8,10,13H,5-7,9,11H2,1-4H3/t13?,18-/m1/s1
InChIKeyFUFFRGJTLONRJH-PQJIZZRHSA-N
MW272.43 g/mol
LogP4.52
Rot. Bonds5

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

3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene (PubChem CID 158143340) has the molecular formula C15H25FOS and a molecular weight of 272.43 g/mol. Its IUPAC name is 3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene
PubChem CID158143340
Molecular FormulaC15H25FOS
Molecular Weight272.43 g/mol
Exact Mass272.16
IUPAC Name3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene
SMILESCCCC(C[S@@](=O)C(C)(C)C)C1=CCCC(F)=C1
InChIInChI=1S/C15H25FOS/c1-5-7-13(11-18(17)15(2,3)4)12-8-6-9-14(16)10-12/h8,10,13H,5-7,9,11H2,1-4H3/t13?,18-/m1/s1
InChIKeyFUFFRGJTLONRJH-PQJIZZRHSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 160787343
2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-fluorocyclohexa-1,3-diene
CID 162127639
2-(2-Fluorobutan-2-yl)-3-methyl-1-methylsulfanylcyclohexa-1,3-diene
CID 169667228
1-(1,1-Difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene
CID 162558149
(3S,4R,5S)-1,4,5-trimethyl-3-methylsulfinylcyclohexene
CID 59954468
2-Methyl-5-(2-methylsulfinylethyl)cyclohexa-1,3-diene
CID 89491191
4-ethyl-2,6-dimethyl-3,4-dihydro-2H-thiopyran 1-oxide
CID 91080037
(3Z)-4-(ethylsulfinylmethyl)-2,5-dimethyl-3-propan-2-ylhexa-1,3-diene
CID 135247231
4,5-Dimethyl-1-propan-2-ylsulfonylcyclohexa-1,3-diene
CID 137395061
1-Ethylsulfanyl-4-propan-2-ylcyclohexa-1,3-diene
CID 156035115
2-[1-[(R)-tert-butylsulfinyl]butan-2-yl]cyclohexa-1,3-diene
CID 157985113
2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]cyclohexa-1,3-diene
CID 159459669

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene?
The IUPAC name of 3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene (CID 158143340) is 3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene?
The canonical SMILES for 3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene is CCCC(C[S@@](=O)C(C)(C)C)C1=CCCC(F)=C1.
What is the InChIKey of 3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene?
The InChIKey is FUFFRGJTLONRJH-PQJIZZRHSA-N. The full InChI is InChI=1S/C15H25FOS/c1-5-7-13(11-18(17)15(2,3)4)12-8-6-9-14(16)10-12/h8,10,13H,5-7,9,11H2,1-4H3/t13?,18-/m1/s1.
What are the key properties of 3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene?
3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene has a molecular weight of 272.43 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 158143340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).