(3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol

C17H21Cl2NO2S — CID 87683783

IUPAC(3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol
SMILESCCC(=NOC)[C@@H]1[C@@H]2SC(CC2O)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2NO2S/c1-3-14(20-22-2)16-11(7-10-8-15(21)17(16)23-10)9-4-5-12(18)13(19)6-9/h4-6,10-11,15-17,21H,3,7-8H2,1-2H3/t10?,11-,15?,16+,17+/m0/s1
InChIKeyKVESRUHOXDZSND-AXLFNNHTSA-N
MW374.33 g/mol
LogP4.74
Rot. Bonds4

About (3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol

(3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol (PubChem CID 87683783) has the molecular formula C17H21Cl2NO2S and a molecular weight of 374.33 g/mol. Its IUPAC name is (3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol.

Molecular Properties

Compound Name(3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol
PubChem CID87683783
Molecular FormulaC17H21Cl2NO2S
Molecular Weight374.33 g/mol
Exact Mass373.07
IUPAC Name(3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol
SMILESCCC(=NOC)[C@@H]1[C@@H]2SC(CC2O)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H21Cl2NO2S/c1-3-14(20-22-2)16-11(7-10-8-15(21)17(16)23-10)9-4-5-12(18)13(19)6-9/h4-6,10-11,15-17,21H,3,7-8H2,1-2H3/t10?,11-,15?,16+,17+/m0/s1
InChIKeyKVESRUHOXDZSND-AXLFNNHTSA-N
XLogP4.74
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 54.74
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'}

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Related Compounds

(3R,4S,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-azabicyclo[3.2.1]octan-6-ol
CID 87680125
1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68934173
1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68930465
2-[3-[(2S,3R)-3-(3,4-dichlorophenyl)-2-[(E)-C-ethyl-N-methoxycarbonimidoyl]-7-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide
CID 10327396
1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68926635
(3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol
CID 87680531
(5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]oct-3-en-6-ol
CID 87682045
N-methoxy-1-[(1R,2S,3R)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-imine
CID 87683274
1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87679700
methyl (2R,5S,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 46877879
methyl (1S,2S,3S,5R,7R)-3-(3,4-dichlorophenyl)-7-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10991537
1-[(1S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]-N-methoxypropan-1-imine
CID 87680169

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol?
The IUPAC name of (3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol (CID 87683783) is (3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol.
What is the SMILES notation for (3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol?
The canonical SMILES for (3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol is CCC(=NOC)[C@@H]1[C@@H]2SC(CC2O)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol?
The InChIKey is KVESRUHOXDZSND-AXLFNNHTSA-N. The full InChI is InChI=1S/C17H21Cl2NO2S/c1-3-14(20-22-2)16-11(7-10-8-15(21)17(16)23-10)9-4-5-12(18)13(19)6-9/h4-6,10-11,15-17,21H,3,7-8H2,1-2H3/t10?,11-,15?,16+,17+/m0/s1.
What are the key properties of (3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol?
(3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol has a molecular weight of 374.33 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 87683783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).