(1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol

C17H25NO2S — CID 25223648

IUPAC(1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol
SMILESCN=[S@](=O)(C[C@@]1(O)C[C@]2(C)CC[C@@H]2[C@@H]1C)c1ccccc1
InChIInChI=1S/C17H25NO2S/c1-13-15-9-10-16(15,2)11-17(13,19)12-21(20,18-3)14-7-5-4-6-8-14/h4-8,13,15,19H,9-12H2,1-3H3/t13-,15+,16-,17-,21-/m0/s1
InChIKeyDTTNKIYCERPNMS-UXARHXMWSA-N
MW307.46 g/mol
LogP3.33
Rot. Bonds3

About (1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol

(1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol (PubChem CID 25223648) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol.

Molecular Properties

Compound Name(1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol
PubChem CID25223648
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol
SMILESCN=[S@](=O)(C[C@@]1(O)C[C@]2(C)CC[C@@H]2[C@@H]1C)c1ccccc1
InChIInChI=1S/C17H25NO2S/c1-13-15-9-10-16(15,2)11-17(13,19)12-21(20,18-3)14-7-5-4-6-8-14/h4-8,13,15,19H,9-12H2,1-3H3/t13-,15+,16-,17-,21-/m0/s1
InChIKeyDTTNKIYCERPNMS-UXARHXMWSA-N
XLogP3.33
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3aS,8aR)-2-(phenylsulfanylmethyl)-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol
CID 102298303
(1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol
CID 25038898
(3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol
CID 25041900
(3S,4S)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol
CID 25041901
(1R,2S,5S,7S)-7-(benzenesulfonyl)-2-methylbicyclo[3.2.0]heptan-1-ol
CID 102466197
(1R,2R,5S,7S)-7-(benzenesulfonyl)-2-methylbicyclo[3.2.0]heptan-1-ol
CID 102466203
3-methyl-2-(N-methyl-S-phenylsulfonimidoyl)octan-3-ol
CID 134886733
(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
cis-(1S,2S)-1,3,3-trimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
CID 134997444
(3R,3aS,8aS)-3-(benzenesulfonylmethyl)-2-methylidene-1,3,4,5,6,7,8,8a-octahydroazulen-3a-ol
CID 139039371
(1S,2S,5S)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]heptan-2-ol
CID 10880493

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol?
The IUPAC name of (1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol (CID 25223648) is (1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol.
What is the SMILES notation for (1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol?
The canonical SMILES for (1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol is CN=[S@](=O)(C[C@@]1(O)C[C@]2(C)CC[C@@H]2[C@@H]1C)c1ccccc1.
What is the InChIKey of (1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol?
The InChIKey is DTTNKIYCERPNMS-UXARHXMWSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-15-9-10-16(15,2)11-17(13,19)12-21(20,18-3)14-7-5-4-6-8-14/h4-8,13,15,19H,9-12H2,1-3H3/t13-,15+,16-,17-,21-/m0/s1.
What are the key properties of (1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol?
(1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol has a molecular weight of 307.46 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol is sourced from PubChem (CID 25223648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).