2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium

C10H17N2S+ — CID 21139023

IUPAC2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium
SMILESCc1nc2c(s1)CC[N+](C)(C)CC2
InChIInChI=1S/C10H17N2S/c1-8-11-9-4-6-12(2,3)7-5-10(9)13-8/h4-7H2,1-3H3/q+1
InChIKeyNNTMMODVWCRTKT-UHFFFAOYSA-N
MW197.33 g/mol
LogP1.63
Rot. Bonds

About 2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium

2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium (PubChem CID 21139023) has the molecular formula C10H17N2S+ and a molecular weight of 197.33 g/mol. Its IUPAC name is 2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium.

Molecular Properties

Compound Name2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium
PubChem CID21139023
Molecular FormulaC10H17N2S+
Molecular Weight197.33 g/mol
Exact Mass197.11
IUPAC Name2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium
SMILESCc1nc2c(s1)CC[N+](C)(C)CC2
InChIInChI=1S/C10H17N2S/c1-8-11-9-4-6-12(2,3)7-5-10(9)13-8/h4-7H2,1-3H3/q+1
InChIKeyNNTMMODVWCRTKT-UHFFFAOYSA-N
XLogP1.63
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium?
The IUPAC name of 2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium (CID 21139023) is 2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium.
What is the SMILES notation for 2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium?
The canonical SMILES for 2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium is Cc1nc2c(s1)CC[N+](C)(C)CC2.
What is the InChIKey of 2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium?
The InChIKey is NNTMMODVWCRTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2S/c1-8-11-9-4-6-12(2,3)7-5-10(9)13-8/h4-7H2,1-3H3/q+1.
What are the key properties of 2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium?
2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium has a molecular weight of 197.33 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium is sourced from PubChem (CID 21139023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).