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

C17H22FNO2S — CID 87683971

IUPAC(3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol
SMILESCCC(=NOC)[C@H]1[C@@H](c2ccc(F)cc2)CC2CC(O)[C@H]1S2
InChIInChI=1S/C17H22FNO2S/c1-3-14(19-21-2)16-13(10-4-6-11(18)7-5-10)8-12-9-15(20)17(16)22-12/h4-7,12-13,15-17,20H,3,8-9H2,1-2H3/t12?,13-,15?,16-,17-/m1/s1
InChIKeyIAWQFKTXJCYWHM-PMJSHVRXSA-N
MW323.43 g/mol
LogP3.58
Rot. Bonds4

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

(3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol (PubChem CID 87683971) has the molecular formula C17H22FNO2S and a molecular weight of 323.43 g/mol. Its IUPAC name is (3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol.

Molecular Properties

Compound Name(3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol
PubChem CID87683971
Molecular FormulaC17H22FNO2S
Molecular Weight323.43 g/mol
Exact Mass323.14
IUPAC Name(3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol
SMILESCCC(=NOC)[C@H]1[C@@H](c2ccc(F)cc2)CC2CC(O)[C@H]1S2
InChIInChI=1S/C17H22FNO2S/c1-3-14(19-21-2)16-13(10-4-6-11(18)7-5-10)8-12-9-15(20)17(16)22-12/h4-7,12-13,15-17,20H,3,8-9H2,1-2H3/t12?,13-,15?,16-,17-/m1/s1
InChIKeyIAWQFKTXJCYWHM-PMJSHVRXSA-N
XLogP3.58
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol?
The IUPAC name of (3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol (CID 87683971) is (3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol.
What is the SMILES notation for (3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol?
The canonical SMILES for (3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol is CCC(=NOC)[C@H]1[C@@H](c2ccc(F)cc2)CC2CC(O)[C@H]1S2.
What is the InChIKey of (3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol?
The InChIKey is IAWQFKTXJCYWHM-PMJSHVRXSA-N. The full InChI is InChI=1S/C17H22FNO2S/c1-3-14(19-21-2)16-13(10-4-6-11(18)7-5-10)8-12-9-15(20)17(16)22-12/h4-7,12-13,15-17,20H,3,8-9H2,1-2H3/t12?,13-,15?,16-,17-/m1/s1.
What are the key properties of (3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol?
(3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol has a molecular weight of 323.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 87683971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).