S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide

C19H24BrNO4S — CID 11775077

IUPACS-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide
SMILESCC(=O)S[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCC[C@H]21.[Br-]
InChIInChI=1S/C19H24NO4S.BrH/c1-13(21)25-16-9-11-23-19(22)17-15-8-5-10-20(15,24-18(16)17)12-14-6-3-2-4-7-14;/h2-4,6-7,15-18H,5,8-12H2,1H3;1H/q+1;/p-1/t15-,16+,17-,18-,20?;/m1./s1
InChIKeySZMSCNVRBVTRHS-REYNMZFRSA-M
MW442.38 g/mol
LogP-0.31
Rot. Bonds3

About S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide

S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide (PubChem CID 11775077) has the molecular formula C19H24BrNO4S and a molecular weight of 442.38 g/mol. Its IUPAC name is S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide.

Molecular Properties

Compound NameS-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide
PubChem CID11775077
Molecular FormulaC19H24BrNO4S
Molecular Weight442.38 g/mol
Exact Mass441.06
IUPAC NameS-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide
SMILESCC(=O)S[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCC[C@H]21.[Br-]
InChIInChI=1S/C19H24NO4S.BrH/c1-13(21)25-16-9-11-23-19(22)17-15-8-5-10-20(15,24-18(16)17)12-14-6-3-2-4-7-14;/h2-4,6-7,15-18H,5,8-12H2,1H3;1H/q+1;/p-1/t15-,16+,17-,18-,20?;/m1./s1
InChIKeySZMSCNVRBVTRHS-REYNMZFRSA-M
XLogP-0.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide with MolForge

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Related Compounds

(1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one
CID 12994669
(1S,2R,8R,9R)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one
CID 21673476
(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
CID 11291584
(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one
CID 11291585
S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide
CID 11317019
S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate
CID 11317020
[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate bromide
CID 11418883
[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] acetate
CID 11418884
(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
CID 11488375
(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one
CID 11488376
S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate
CID 11775078
Tert-butyl 7-benzyl-8-oxa-3-thia-7-azabicyclo[4.2.1]nonane-9-carboxylate
CID 15635271

Frequently Asked Questions

What is the IUPAC name of S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide?
The IUPAC name of S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide (CID 11775077) is S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide.
What is the SMILES notation for S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide?
The canonical SMILES for S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide is CC(=O)S[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCC[C@H]21.[Br-].
What is the InChIKey of S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide?
The InChIKey is SZMSCNVRBVTRHS-REYNMZFRSA-M. The full InChI is InChI=1S/C19H24NO4S.BrH/c1-13(21)25-16-9-11-23-19(22)17-15-8-5-10-20(15,24-18(16)17)12-14-6-3-2-4-7-14;/h2-4,6-7,15-18H,5,8-12H2,1H3;1H/q+1;/p-1/t15-,16+,17-,18-,20?;/m1./s1.
What are the key properties of S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide?
S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide has a molecular weight of 442.38 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide is sourced from PubChem (CID 11775077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).