(1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene

C10H13ClN2S — CID 162532392

IUPAC(1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene
SMILESClCC1=CSC2=N[C@@H]3CCC[C@@H](C3)N12
InChIInChI=1S/C10H13ClN2S/c11-5-9-6-14-10-12-7-2-1-3-8(4-7)13(9)10/h6-8H,1-5H2/t7-,8+/m1/s1
InChIKeyZGYZROWEPDORIZ-SFYZADRCSA-N
MW228.75 g/mol
LogP2.80
Rot. Bonds1

About (1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene

(1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene (PubChem CID 162532392) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is (1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene.

Molecular Properties

Compound Name(1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene
PubChem CID162532392
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Name(1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene
SMILESClCC1=CSC2=N[C@@H]3CCC[C@@H](C3)N12
InChIInChI=1S/C10H13ClN2S/c11-5-9-6-14-10-12-7-2-1-3-8(4-7)13(9)10/h6-8H,1-5H2/t7-,8+/m1/s1
InChIKeyZGYZROWEPDORIZ-SFYZADRCSA-N
XLogP2.80
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,8R)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene;dihydrochloride
CID 162532384
(6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene
CID 155177075
3-(chloromethyl)-5,6-di(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride
CID 155166937
3-(chloromethyl)-6-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride
CID 169004875
6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride
CID 155166793
3-(chloromethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
CID 25178355
(4aS,8aR)-1-[[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 162532337
1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 155166533
(4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 155166524
2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole
CID 103593655
(4aS,8aR)-1-(5-chlorothiophen-2-yl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 9420194
3-(chloromethyl)-6-[(3-methylphenyl)methyl]-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 169005355

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene?
The IUPAC name of (1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene (CID 162532392) is (1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene.
What is the SMILES notation for (1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene?
The canonical SMILES for (1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene is ClCC1=CSC2=N[C@@H]3CCC[C@@H](C3)N12.
What is the InChIKey of (1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene?
The InChIKey is ZGYZROWEPDORIZ-SFYZADRCSA-N. The full InChI is InChI=1S/C10H13ClN2S/c11-5-9-6-14-10-12-7-2-1-3-8(4-7)13(9)10/h6-8H,1-5H2/t7-,8+/m1/s1.
What are the key properties of (1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene?
(1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene has a molecular weight of 228.75 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene is sourced from PubChem (CID 162532392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).