1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one

C15H23NO2S — CID 150458684

IUPAC1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C1C=CC(C)=C(S)C1(C)N1CCOCC1
InChIInChI=1S/C15H23NO2S/c1-4-13(17)12-6-5-11(2)14(19)15(12,3)16-7-9-18-10-8-16/h5-6,12,19H,4,7-10H2,1-3H3
InChIKeyHPIAYCTTWSCQAW-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.45
Rot. Bonds3

About 1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one

1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one (PubChem CID 150458684) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one
PubChem CID150458684
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C1C=CC(C)=C(S)C1(C)N1CCOCC1
InChIInChI=1S/C15H23NO2S/c1-4-13(17)12-6-5-11(2)14(19)15(12,3)16-7-9-18-10-8-16/h5-6,12,19H,4,7-10H2,1-3H3
InChIKeyHPIAYCTTWSCQAW-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one?
The IUPAC name of 1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one (CID 150458684) is 1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one is CCC(=O)C1C=CC(C)=C(S)C1(C)N1CCOCC1.
What is the InChIKey of 1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one?
The InChIKey is HPIAYCTTWSCQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-4-13(17)12-6-5-11(2)14(19)15(12,3)16-7-9-18-10-8-16/h5-6,12,19H,4,7-10H2,1-3H3.
What are the key properties of 1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one?
1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one has a molecular weight of 281.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-6-morpholin-4-yl-5-sulfanylcyclohexa-2,4-dien-1-yl)propan-1-one is sourced from PubChem (CID 150458684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).