(1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide

C12H20ClNO3S — CID 98162855

IUPAC(1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide
SMILESO=S1(=O)[C@H](Cl)[C@@]2(N3CCOCC3)CCCCC[C@@H]21
InChIInChI=1S/C12H20ClNO3S/c13-11-12(14-6-8-17-9-7-14)5-3-1-2-4-10(12)18(11,15)16/h10-11H,1-9H2/t10-,11-,12+/m0/s1
InChIKeyNWBMSCJUQNCYMC-SDDRHHMPSA-N
MW293.82 g/mol
LogP1.38
Rot. Bonds1

About (1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide

(1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide (PubChem CID 98162855) has the molecular formula C12H20ClNO3S and a molecular weight of 293.82 g/mol. Its IUPAC name is (1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide.

Molecular Properties

Compound Name(1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide
PubChem CID98162855
Molecular FormulaC12H20ClNO3S
Molecular Weight293.82 g/mol
Exact Mass293.09
IUPAC Name(1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide
SMILESO=S1(=O)[C@H](Cl)[C@@]2(N3CCOCC3)CCCCC[C@@H]21
InChIInChI=1S/C12H20ClNO3S/c13-11-12(14-6-8-17-9-7-14)5-3-1-2-4-10(12)18(11,15)16/h10-11H,1-9H2/t10-,11-,12+/m0/s1
InChIKeyNWBMSCJUQNCYMC-SDDRHHMPSA-N
XLogP1.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-1-morpholin-4-yl-6lambda6-thiabicyclo[3.2.0]heptane 6,6-dioxide
CID 871995
2-chloro-3-morpholin-4-yl-1λ6-thiaspiro[3.4]octane 1,1-dioxide
CID 134924469
2-cycloheptyl-1-methyl-2-morpholin-4-ylcyclohexane-1-carboxamide
CID 67406906
(1-morpholin-4-ylcyclopentyl)-(oxan-4-yl)methanone
CID 79059005
1-morpholin-4-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66545433
2-fluoro-1-morpholin-4-ylcyclohexane-1-carbonitrile
CID 75229714
1-cyclopentyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea
CID 38156413
2-(1-morpholin-4-ylcycloheptyl)acetic acid
CID 64527342
(3R)-3-morpholin-4-ylthiolane 1,1-dioxide
CID 7072045
4-ethyl-4-morpholin-4-yl-1,3,2-dioxathietane 2,2-dioxide
CID 139781712
4-(1-morpholin-4-ylcyclopropyl)morpholine
CID 121219677
(3aS,7aR)-1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-1-benzothiophen-3a-ol
CID 639732

Frequently Asked Questions

What is the IUPAC name of (1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide?
The IUPAC name of (1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide (CID 98162855) is (1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide.
What is the SMILES notation for (1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide?
The canonical SMILES for (1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide is O=S1(=O)[C@H](Cl)[C@@]2(N3CCOCC3)CCCCC[C@@H]21.
What is the InChIKey of (1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide?
The InChIKey is NWBMSCJUQNCYMC-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H20ClNO3S/c13-11-12(14-6-8-17-9-7-14)5-3-1-2-4-10(12)18(11,15)16/h10-11H,1-9H2/t10-,11-,12+/m0/s1.
What are the key properties of (1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide?
(1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide has a molecular weight of 293.82 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide is sourced from PubChem (CID 98162855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).