(3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole

C12H15NS — CID 129222106

IUPAC(3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole
SMILESCc1nc2/c(s1)=C\C(C)/C=C\C(C)/C=2
InChIInChI=1S/C12H15NS/c1-8-4-5-9(2)7-12-11(6-8)13-10(3)14-12/h4-9H,1-3H3/b5-4-,11-6+,12-7+
InChIKeyILRCVDSOMYRTME-DUZYKVORSA-N
MW205.33 g/mol
LogP1.85
Rot. Bonds

About (3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole

(3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole (PubChem CID 129222106) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is (3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole.

Molecular Properties

Compound Name(3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole
PubChem CID129222106
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name(3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole
SMILESCc1nc2/c(s1)=C\C(C)/C=C\C(C)/C=2
InChIInChI=1S/C12H15NS/c1-8-4-5-9(2)7-12-11(6-8)13-10(3)14-12/h4-9H,1-3H3/b5-4-,11-6+,12-7+
InChIKeyILRCVDSOMYRTME-DUZYKVORSA-N
XLogP1.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole?
The IUPAC name of (3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole (CID 129222106) is (3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole.
What is the SMILES notation for (3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole?
The canonical SMILES for (3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole is Cc1nc2/c(s1)=C\C(C)/C=C\C(C)/C=2.
What is the InChIKey of (3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole?
The InChIKey is ILRCVDSOMYRTME-DUZYKVORSA-N. The full InChI is InChI=1S/C12H15NS/c1-8-4-5-9(2)7-12-11(6-8)13-10(3)14-12/h4-9H,1-3H3/b5-4-,11-6+,12-7+.
What are the key properties of (3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole?
(3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole has a molecular weight of 205.33 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,6Z,9E)-2,5,8-trimethyl-5,8-dihydrocycloocta[d][1,3]thiazole is sourced from PubChem (CID 129222106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).