3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol

C10H13NOS — CID 139308944

IUPAC3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol
SMILESCN1COC2=CCC=C(S)C=C2C1
InChIInChI=1S/C10H13NOS/c1-11-6-8-5-9(13)3-2-4-10(8)12-7-11/h3-5,13H,2,6-7H2,1H3
InChIKeyJYIQUJHCKUDIJF-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.93
Rot. Bonds

About 3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol

3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol (PubChem CID 139308944) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol.

Molecular Properties

Compound Name3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol
PubChem CID139308944
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol
SMILESCN1COC2=CCC=C(S)C=C2C1
InChIInChI=1S/C10H13NOS/c1-11-6-8-5-9(13)3-2-4-10(8)12-7-11/h3-5,13H,2,6-7H2,1H3
InChIKeyJYIQUJHCKUDIJF-UHFFFAOYSA-N
XLogP1.93
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol?
The IUPAC name of 3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol (CID 139308944) is 3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol.
What is the SMILES notation for 3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol?
The canonical SMILES for 3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol is CN1COC2=CCC=C(S)C=C2C1.
What is the InChIKey of 3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol?
The InChIKey is JYIQUJHCKUDIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-11-6-8-5-9(13)3-2-4-10(8)12-7-11/h3-5,13H,2,6-7H2,1H3.
What are the key properties of 3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol?
3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol has a molecular weight of 195.29 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,8-dihydro-2H-cyclohepta[e][1,3]oxazine-6-thiol is sourced from PubChem (CID 139308944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).