(E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one

C19H24O2S — CID 101114404

IUPAC(E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](S(=O)/C=C/C(=O)c1ccccc1)C2
InChIInChI=1S/C19H24O2S/c1-18(2)15-9-11-19(18,3)17(13-15)22(21)12-10-16(20)14-7-5-4-6-8-14/h4-8,10,12,15,17H,9,11,13H2,1-3H3/b12-10+/t15-,17-,19+,22?/m0/s1
InChIKeyDHHKLFRRCHWLQR-MYIKKANDSA-N
MW316.47 g/mol
LogP4.35
Rot. Bonds4

About (E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one

(E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one (PubChem CID 101114404) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is (E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one
PubChem CID101114404
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name(E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@@H](S(=O)/C=C/C(=O)c1ccccc1)C2
InChIInChI=1S/C19H24O2S/c1-18(2)15-9-11-19(18,3)17(13-15)22(21)12-10-16(20)14-7-5-4-6-8-14/h4-8,10,12,15,17H,9,11,13H2,1-3H3/b12-10+/t15-,17-,19+,22?/m0/s1
InChIKeyDHHKLFRRCHWLQR-MYIKKANDSA-N
XLogP4.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-phenyl-3-[(S)-[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one
CID 10892457
(E,2R)-2-phenyl-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-3-en-2-ol
CID 101114412
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
1,7,7-trimethylbicyclo[2.2.1]heptane-2-sulfinic acid
CID 14705512
3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 67727092
(1S,2R,4S)-2-diphenylphosphoryl-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 46184298
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate
CID 165367546
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 163192894

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one?
The IUPAC name of (E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one (CID 101114404) is (E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one is CC1(C)[C@H]2CC[C@]1(C)[C@@H](S(=O)/C=C/C(=O)c1ccccc1)C2.
What is the InChIKey of (E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one?
The InChIKey is DHHKLFRRCHWLQR-MYIKKANDSA-N. The full InChI is InChI=1S/C19H24O2S/c1-18(2)15-9-11-19(18,3)17(13-15)22(21)12-10-16(20)14-7-5-4-6-8-14/h4-8,10,12,15,17H,9,11,13H2,1-3H3/b12-10+/t15-,17-,19+,22?/m0/s1.
What are the key properties of (E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one?
(E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one has a molecular weight of 316.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-3-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]prop-2-en-1-one is sourced from PubChem (CID 101114404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).