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

C15H26OS — CID 159459669

IUPAC2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]cyclohexa-1,3-diene
SMILESCCCC(C[S@@](=O)C(C)(C)C)C1=CCCC=C1
InChIInChI=1S/C15H26OS/c1-5-9-14(12-17(16)15(2,3)4)13-10-7-6-8-11-13/h7,10-11,14H,5-6,8-9,12H2,1-4H3/t14?,17-/m1/s1
InChIKeyLUKVVVYEWQNXFC-FBMWCMRBSA-N
MW254.44 g/mol
LogP4.23
Rot. Bonds5

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

2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]cyclohexa-1,3-diene (PubChem CID 159459669) has the molecular formula C15H26OS and a molecular weight of 254.44 g/mol. Its IUPAC name is 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]cyclohexa-1,3-diene
PubChem CID159459669
Molecular FormulaC15H26OS
Molecular Weight254.44 g/mol
Exact Mass254.17
IUPAC Name2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]cyclohexa-1,3-diene
SMILESCCCC(C[S@@](=O)C(C)(C)C)C1=CCCC=C1
InChIInChI=1S/C15H26OS/c1-5-9-14(12-17(16)15(2,3)4)13-10-7-6-8-11-13/h7,10-11,14H,5-6,8-9,12H2,1-4H3/t14?,17-/m1/s1
InChIKeyLUKVVVYEWQNXFC-FBMWCMRBSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-1-fluorocyclohexa-1,3-diene
CID 158143340
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
4-ethenyl-2-propan-2-yl-3,6-dihydro-2H-thiopyran
CID 134945345
(2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane
CID 134945717
4-ethenyl-3-ethyl-3,6-dihydro-2H-thiopyran
CID 134965301
1-(1,1-Difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene
CID 162558149
(1S,3S,4R)-3-(2-methylprop-1-enyl)-2lambda4-thiabicyclo[2.2.2]oct-5-ene 2-oxide
CID 102096401
5-Butyl-6-methylsulfanylcyclohexa-1,3-diene
CID 18977813
1-[(E)-4-methylsulfinylbut-1-enyl]cyclohexene
CID 20320907
2-Methyl-2-(3-methylbut-2-enyl)thiolane 1-oxide
CID 54224429
1-(4-Methylsulfinylbut-1-enyl)cyclohexene
CID 54268113

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]cyclohexa-1,3-diene?
The IUPAC name of 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]cyclohexa-1,3-diene (CID 159459669) is 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]cyclohexa-1,3-diene?
The canonical SMILES for 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]cyclohexa-1,3-diene is CCCC(C[S@@](=O)C(C)(C)C)C1=CCCC=C1.
What is the InChIKey of 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]cyclohexa-1,3-diene?
The InChIKey is LUKVVVYEWQNXFC-FBMWCMRBSA-N. The full InChI is InChI=1S/C15H26OS/c1-5-9-14(12-17(16)15(2,3)4)13-10-7-6-8-11-13/h7,10-11,14H,5-6,8-9,12H2,1-4H3/t14?,17-/m1/s1.
What are the key properties of 2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]cyclohexa-1,3-diene?
2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]cyclohexa-1,3-diene has a molecular weight of 254.44 g/mol, XLogP of 4.23, 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]cyclohexa-1,3-diene is sourced from PubChem (CID 159459669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).