(5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol

C17H19Cl2NO2S — CID 91049344

IUPAC(5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol
SMILESCC=C(NOC)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@@H]1S2
InChIInChI=1S/C17H19Cl2NO2S/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/h3-6,10,15,17,20-21H,7-8H2,1-2H3/t10?,15?,17-/m0/s1
InChIKeyLOSFUCIBWRLYGO-NEUVLDQJSA-N
MW372.32 g/mol
LogP4.44
Rot. Bonds4

About (5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol

(5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol (PubChem CID 91049344) has the molecular formula C17H19Cl2NO2S and a molecular weight of 372.32 g/mol. Its IUPAC name is (5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol.

Molecular Properties

Compound Name(5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol
PubChem CID91049344
Molecular FormulaC17H19Cl2NO2S
Molecular Weight372.32 g/mol
Exact Mass371.05
IUPAC Name(5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol
SMILESCC=C(NOC)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@@H]1S2
InChIInChI=1S/C17H19Cl2NO2S/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/h3-6,10,15,17,20-21H,7-8H2,1-2H3/t10?,15?,17-/m0/s1
InChIKeyLOSFUCIBWRLYGO-NEUVLDQJSA-N
XLogP4.44
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol?
The IUPAC name of (5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol (CID 91049344) is (5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol.
What is the SMILES notation for (5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol?
The canonical SMILES for (5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol is CC=C(NOC)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC(O)[C@@H]1S2.
What is the InChIKey of (5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol?
The InChIKey is LOSFUCIBWRLYGO-NEUVLDQJSA-N. The full InChI is InChI=1S/C17H19Cl2NO2S/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/h3-6,10,15,17,20-21H,7-8H2,1-2H3/t10?,15?,17-/m0/s1.
What are the key properties of (5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol?
(5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol has a molecular weight of 372.32 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-(3,4-dichlorophenyl)-4-[1-(methoxyamino)prop-1-enyl]-8-thiabicyclo[3.2.1]oct-3-en-6-ol is sourced from PubChem (CID 91049344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).