3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one

C10H15NOS — CID 123558466

IUPAC3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one
SMILESCCC1CC(=O)C(C)C(C)=NC1=S
InChIInChI=1S/C10H15NOS/c1-4-8-5-9(12)6(2)7(3)11-10(8)13/h6,8H,4-5H2,1-3H3
InChIKeyMYHWZSCWCRFTJJ-UHFFFAOYSA-N
MW197.30 g/mol
LogP2.41
Rot. Bonds1

About 3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one

3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one (PubChem CID 123558466) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one.

Molecular Properties

Compound Name3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one
PubChem CID123558466
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC Name3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one
SMILESCCC1CC(=O)C(C)C(C)=NC1=S
InChIInChI=1S/C10H15NOS/c1-4-8-5-9(12)6(2)7(3)11-10(8)13/h6,8H,4-5H2,1-3H3
InChIKeyMYHWZSCWCRFTJJ-UHFFFAOYSA-N
XLogP2.41
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one?
The IUPAC name of 3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one (CID 123558466) is 3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one.
What is the SMILES notation for 3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one?
The canonical SMILES for 3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one is CCC1CC(=O)C(C)C(C)=NC1=S.
What is the InChIKey of 3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one?
The InChIKey is MYHWZSCWCRFTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c1-4-8-5-9(12)6(2)7(3)11-10(8)13/h6,8H,4-5H2,1-3H3.
What are the key properties of 3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one?
3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one has a molecular weight of 197.30 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6,7-dimethyl-2-sulfanylidene-4,6-dihydro-3H-azepin-5-one is sourced from PubChem (CID 123558466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).