(1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C16H21FO2S — CID 102446232

IUPAC(1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)c1ccc(F)cc1)[C@H](O)C2
InChIInChI=1S/C16H21FO2S/c1-15(2)11-7-8-16(15,14(18)9-11)10-20(19)13-5-3-12(17)4-6-13/h3-6,11,14,18H,7-10H2,1-2H3/t11-,14-,16-,20?/m1/s1
InChIKeyBEENEMMWCYALCG-ATBILAKWSA-N
MW296.41 g/mol
LogP3.12
Rot. Bonds3

About (1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 102446232) has the molecular formula C16H21FO2S and a molecular weight of 296.41 g/mol. Its IUPAC name is (1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID102446232
Molecular FormulaC16H21FO2S
Molecular Weight296.41 g/mol
Exact Mass296.12
IUPAC Name(1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)c1ccc(F)cc1)[C@H](O)C2
InChIInChI=1S/C16H21FO2S/c1-15(2)11-7-8-16(15,14(18)9-11)10-20(19)13-5-3-12(17)4-6-13/h3-6,11,14,18H,7-10H2,1-2H3/t11-,14-,16-,20?/m1/s1
InChIKeyBEENEMMWCYALCG-ATBILAKWSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

(5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol
CID 134451761
(2R,5S)-5-[(1R,3aS,4R,5S,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluoro-2-methylhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)hexan-2-ol
CID 169817093
(1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol
CID 170249204
(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10711936
(1S,4R)-2-[1-(N-methyl-S-phenylsulfonimidoyl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 134886734
(1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol
CID 134983164
(1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 139119559
(1S,5R,7R)-3-fluoro-10,10-dimethyl-3-phenyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
CID 10802722
(1S,5R,7R)-3-chloro-3-(4-fluorophenyl)-10,10-dimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
CID 15249265
dimethyl 2-[(4-fluorophenyl)-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate
CID 15249286
1-(2-Bicyclo[2.2.1]heptanyl)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 79558877
1-(2-Bicyclo[2.2.1]heptanyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
CID 79558982

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 102446232) is (1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(CS(=O)c1ccc(F)cc1)[C@H](O)C2.
What is the InChIKey of (1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is BEENEMMWCYALCG-ATBILAKWSA-N. The full InChI is InChI=1S/C16H21FO2S/c1-15(2)11-7-8-16(15,14(18)9-11)10-20(19)13-5-3-12(17)4-6-13/h3-6,11,14,18H,7-10H2,1-2H3/t11-,14-,16-,20?/m1/s1.
What are the key properties of (1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 296.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 102446232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).