(4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile

C14H15BrN3S+ — CID 667766

IUPAC(4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile
SMILESN#Cc1cc2c([n+]3c1SC[C@@H]3CBr)C1CCN2CC1
InChIInChI=1S/C14H15BrN3S/c15-6-11-8-19-14-10(7-16)5-12-13(18(11)14)9-1-3-17(12)4-2-9/h5,9,11H,1-4,6,8H2/q+1/t11-/m0/s1
InChIKeyMNOSTYNYXXDMOG-NSHDSACASA-N
MW337.27 g/mol
LogP2.58
Rot. Bonds1

About (4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile

(4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile (PubChem CID 667766) has the molecular formula C14H15BrN3S+ and a molecular weight of 337.27 g/mol. Its IUPAC name is (4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile.

Molecular Properties

Compound Name(4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile
PubChem CID667766
Molecular FormulaC14H15BrN3S+
Molecular Weight337.27 g/mol
Exact Mass336.02
IUPAC Name(4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile
SMILESN#Cc1cc2c([n+]3c1SC[C@@H]3CBr)C1CCN2CC1
InChIInChI=1S/C14H15BrN3S/c15-6-11-8-19-14-10(7-16)5-12-13(18(11)14)9-1-3-17(12)4-2-9/h5,9,11H,1-4,6,8H2/q+1/t11-/m0/s1
InChIKeyMNOSTYNYXXDMOG-NSHDSACASA-N
XLogP2.58
TPSA30.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2-fluorobenzyl)sulfanyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 5299547
6-[(2-Bromobenzyl)sulfanyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 5120479
1-(Bromomethyl)-4-cyano-1,2,6,7,8,9-hexahydro-thiazolo[3,2-a]quinolinium bromide
CID 13779024
5-[(4-Fluorophenyl)methylsulfanyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 171985979
5-(Ethylsulfanyl)-1,6-diazatricyclo[6.2.2.0~2,7~]dodeca-2,4,6-trien-4-YL cyanide
CID 3399877
6-(butylsulfanyl)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 5296177
5-Methylsulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 20415956
(4S)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile
CID 667767
(3R)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile
CID 818446
(3S)-3-(bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile
CID 818448
3-(Bromomethyl)-5-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-4-ium-8-carbonitrile
CID 3119858
4-(Bromomethyl)-6-thia-3,11-diazatetracyclo[9.2.2.0<2,10>.0<3,7>]pentadeca-2,7,9-triene-8-carbonitrile
CID 3997879

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile?
The IUPAC name of (4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile (CID 667766) is (4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile.
What is the SMILES notation for (4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile?
The canonical SMILES for (4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile is N#Cc1cc2c([n+]3c1SC[C@@H]3CBr)C1CCN2CC1.
What is the InChIKey of (4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile?
The InChIKey is MNOSTYNYXXDMOG-NSHDSACASA-N. The full InChI is InChI=1S/C14H15BrN3S/c15-6-11-8-19-14-10(7-16)5-12-13(18(11)14)9-1-3-17(12)4-2-9/h5,9,11H,1-4,6,8H2/q+1/t11-/m0/s1.
What are the key properties of (4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile?
(4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile has a molecular weight of 337.27 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(bromomethyl)-6-thia-11-aza-3-azoniatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3(7),8-triene-8-carbonitrile is sourced from PubChem (CID 667766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).