(3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole

C10H13NS — CID 146564175

IUPAC(3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole
SMILESCC1C/C=c2/scn/c2=C/CC1
InChIInChI=1S/C10H13NS/c1-8-3-2-4-9-10(6-5-8)12-7-11-9/h4,6-8H,2-3,5H2,1H3/b9-4+,10-6+
InChIKeyAZWFOCZJCGGHJF-IPHTWBMMSA-N
MW179.29 g/mol
LogP1.52
Rot. Bonds

About (3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole

(3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole (PubChem CID 146564175) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is (3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole.

Molecular Properties

Compound Name(3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole
PubChem CID146564175
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name(3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole
SMILESCC1C/C=c2/scn/c2=C/CC1
InChIInChI=1S/C10H13NS/c1-8-3-2-4-9-10(6-5-8)12-7-11-9/h4,6-8H,2-3,5H2,1H3/b9-4+,10-6+
InChIKeyAZWFOCZJCGGHJF-IPHTWBMMSA-N
XLogP1.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole?
The IUPAC name of (3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole (CID 146564175) is (3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole.
What is the SMILES notation for (3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole?
The canonical SMILES for (3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole is CC1C/C=c2/scn/c2=C/CC1.
What is the InChIKey of (3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole?
The InChIKey is AZWFOCZJCGGHJF-IPHTWBMMSA-N. The full InChI is InChI=1S/C10H13NS/c1-8-3-2-4-9-10(6-5-8)12-7-11-9/h4,6-8H,2-3,5H2,1H3/b9-4+,10-6+.
What are the key properties of (3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole?
(3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole has a molecular weight of 179.29 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,9Z)-7-methyl-5,6,7,8-tetrahydrocycloocta[d][1,3]thiazole is sourced from PubChem (CID 146564175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).