2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione

C10H14N2OS — CID 10656085

IUPAC2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione
SMILESCc1nc2c(o1)CC(C)(C)CNC2=S
InChIInChI=1S/C10H14N2OS/c1-6-12-8-7(13-6)4-10(2,3)5-11-9(8)14/h4-5H2,1-3H3,(H,11,14)
InChIKeyDPPMFFIXZGRPQF-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.83
Rot. Bonds

About 2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione

2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione (PubChem CID 10656085) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione.

Molecular Properties

Compound Name2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione
PubChem CID10656085
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione
SMILESCc1nc2c(o1)CC(C)(C)CNC2=S
InChIInChI=1S/C10H14N2OS/c1-6-12-8-7(13-6)4-10(2,3)5-11-9(8)14/h4-5H2,1-3H3,(H,11,14)
InChIKeyDPPMFFIXZGRPQF-UHFFFAOYSA-N
XLogP1.83
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione?
The IUPAC name of 2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione (CID 10656085) is 2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione.
What is the SMILES notation for 2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione?
The canonical SMILES for 2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione is Cc1nc2c(o1)CC(C)(C)CNC2=S.
What is the InChIKey of 2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione?
The InChIKey is DPPMFFIXZGRPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c1-6-12-8-7(13-6)4-10(2,3)5-11-9(8)14/h4-5H2,1-3H3,(H,11,14).
What are the key properties of 2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione?
2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione has a molecular weight of 210.30 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione is sourced from PubChem (CID 10656085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).