(1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene

C12H16F2OS — CID 11021185

IUPAC(1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene
SMILESCCCS(=O)C1=C(C(F)F)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C12H16F2OS/c1-2-7-16(15)11-9-5-3-8(4-6-9)10(11)12(13)14/h3,5,8-9,12H,2,4,6-7H2,1H3/t8-,9+,16?/m1/s1
InChIKeyDIWCRDKYMQRNEF-PVLJOVISSA-N
MW246.32 g/mol
LogP3.26
Rot. Bonds4

About (1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene

(1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene (PubChem CID 11021185) has the molecular formula C12H16F2OS and a molecular weight of 246.32 g/mol. Its IUPAC name is (1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name(1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene
PubChem CID11021185
Molecular FormulaC12H16F2OS
Molecular Weight246.32 g/mol
Exact Mass246.09
IUPAC Name(1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene
SMILESCCCS(=O)C1=C(C(F)F)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C12H16F2OS/c1-2-7-16(15)11-9-5-3-8(4-6-9)10(11)12(13)14/h3,5,8-9,12H,2,4,6-7H2,1H3/t8-,9+,16?/m1/s1
InChIKeyDIWCRDKYMQRNEF-PVLJOVISSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-(trifluoromethylsulfonyl)bicyclo[2.2.2]octa-2,5-diene
CID 68173788
2-[1-[(R)-tert-butylsulfinyl]pentan-2-yl]-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 160787343
[(E)-2-ethylsulfinyl-3,3,3-trifluoroprop-1-enyl]cyclohexane
CID 10858013
(1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene
CID 10978274
2-(Difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene
CID 12064755
2-(Difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene
CID 12064756
[(Z)-2-ethylsulfinyl-3,3,3-trifluoroprop-1-enyl]cyclohexane
CID 15259638
(1S,4R)-3,3-bis(trifluoromethyl)-2lambda4-thiabicyclo[2.2.2]oct-5-ene 2-oxide
CID 122232662
(1S,3S,4R)-3-(2-methylprop-1-enyl)-2lambda4-thiabicyclo[2.2.2]oct-5-ene 2-oxide
CID 102096401
(1R,3R,4S)-3-(2-methylprop-1-enyl)-2lambda4-thiabicyclo[2.2.2]oct-5-ene 2-oxide
CID 10512103
(1R,3S,4S)-3-(2-methylprop-1-enyl)-2lambda4-thiabicyclo[2.2.2]oct-5-ene 2-oxide
CID 10703054
(1R,4S)-3-(2-methylprop-1-enyl)-2lambda4-thiabicyclo[2.2.2]oct-5-ene 2-oxide
CID 42616888

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of (1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene (CID 11021185) is (1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for (1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for (1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene is CCCS(=O)C1=C(C(F)F)[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene?
The InChIKey is DIWCRDKYMQRNEF-PVLJOVISSA-N. The full InChI is InChI=1S/C12H16F2OS/c1-2-7-16(15)11-9-5-3-8(4-6-9)10(11)12(13)14/h3,5,8-9,12H,2,4,6-7H2,1H3/t8-,9+,16?/m1/s1.
What are the key properties of (1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene?
(1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene has a molecular weight of 246.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-(difluoromethyl)-3-propylsulfinylbicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 11021185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).