(1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C16H28N2O2S — CID 23248337

IUPAC(1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESC/C(=C\C=N\N(C)C)S(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C16H28N2O2S/c1-12(7-9-17-18(4)5)21(20)11-16-8-6-13(10-14(16)19)15(16,2)3/h7,9,13-14,19H,6,8,10-11H2,1-5H3/b12-7+,17-9+/t13-,14-,16-,21?/m1/s1
InChIKeyQPLXRCCEEQSWSU-RGMAKNEOSA-N
MW312.48 g/mol
LogP2.37
Rot. Bonds5

About (1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 23248337) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is (1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID23248337
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name(1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESC/C(=C\C=N\N(C)C)S(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C16H28N2O2S/c1-12(7-9-17-18(4)5)21(20)11-16-8-6-13(10-14(16)19)15(16,2)3/h7,9,13-14,19H,6,8,10-11H2,1-5H3/b12-7+,17-9+/t13-,14-,16-,21?/m1/s1
InChIKeyQPLXRCCEEQSWSU-RGMAKNEOSA-N
XLogP2.37
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
CID 11129892
dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate
CID 15249281
(1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 102518557
methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
CID 23254194
(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278
(1R,2R)-7,7-dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 131173336
[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 174646583
[(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate
CID 134922385
N,N-dicyclohexyl-1-[(2S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 22831418
(E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid
CID 100922161
(1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol
CID 11761643

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 23248337) is (1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is C/C(=C\C=N\N(C)C)S(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C.
What is the InChIKey of (1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is QPLXRCCEEQSWSU-RGMAKNEOSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-12(7-9-17-18(4)5)21(20)11-16-8-6-13(10-14(16)19)15(16,2)3/h7,9,13-14,19H,6,8,10-11H2,1-5H3/b12-7+,17-9+/t13-,14-,16-,21?/m1/s1.
What are the key properties of (1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 312.48 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 23248337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).