(6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene

C8H9ClN2OS — CID 155177075

IUPAC(6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene
SMILESClCC1=CSC2=N[C@@H]3COCC3N12
InChIInChI=1S/C8H9ClN2OS/c9-1-5-4-13-8-10-6-2-12-3-7(6)11(5)8/h4,6-7H,1-3H2/t6-,7?/m1/s1
InChIKeyZBRBIUMQOAUPRJ-ULUSZKPHSA-N
MW216.69 g/mol
LogP1.25
Rot. Bonds1

About (6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene

(6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene (PubChem CID 155177075) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is (6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene.

Molecular Properties

Compound Name(6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene
PubChem CID155177075
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name(6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene
SMILESClCC1=CSC2=N[C@@H]3COCC3N12
InChIInChI=1S/C8H9ClN2OS/c9-1-5-4-13-8-10-6-2-12-3-7(6)11(5)8/h4,6-7H,1-3H2/t6-,7?/m1/s1
InChIKeyZBRBIUMQOAUPRJ-ULUSZKPHSA-N
XLogP1.25
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 51.25
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

(2S,6R)-11-[[(3aR,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene
CID 162532343
(2S,6R)-11-[[(3aS,6aR)-3a,4,6,6a-tetrahydro-1H-furo[3,4-d]imidazol-2-yl]sulfanylmethyl]-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene;dihydrochloride
CID 162532352
(1S,8R)-3-(chloromethyl)-5-thia-2,7-diazatricyclo[6.3.1.02,6]dodeca-3,6-diene
CID 162532392
3-(chloromethyl)-5,6-di(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride
CID 155166937
(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
3-(chloromethyl)-6-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride
CID 169004875
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
3-(chloromethyl)-6-(thiophen-2-ylmethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
CID 169005065
3-(chloromethyl)-6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole
CID 25178355
6-benzyl-3-(chloromethyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole;hydrochloride
CID 155166793
3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine
CID 155166861

Frequently Asked Questions

What is the IUPAC name of (6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene?
The IUPAC name of (6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene (CID 155177075) is (6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene.
What is the SMILES notation for (6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene?
The canonical SMILES for (6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene is ClCC1=CSC2=N[C@@H]3COCC3N12.
What is the InChIKey of (6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene?
The InChIKey is ZBRBIUMQOAUPRJ-ULUSZKPHSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c9-1-5-4-13-8-10-6-2-12-3-7(6)11(5)8/h4,6-7H,1-3H2/t6-,7?/m1/s1.
What are the key properties of (6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene?
(6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene has a molecular weight of 216.69 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-11-(chloromethyl)-4-oxa-9-thia-1,7-diazatricyclo[6.3.0.02,6]undeca-7,10-diene is sourced from PubChem (CID 155177075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).