(E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one

C17H21NO2S2 — CID 71806929

IUPAC(E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)N2CCC3(CC2)OCCS3)cc1
InChIInChI=1S/C17H21NO2S2/c1-21-15-5-2-14(3-6-15)4-7-16(19)18-10-8-17(9-11-18)20-12-13-22-17/h2-7H,8-13H2,1H3/b7-4+
InChIKeySSHXHPRXBGLZFM-QPJJXVBHSA-N
MW335.49 g/mol
LogP3.50
Rot. Bonds3

About (E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one

(E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one (PubChem CID 71806929) has the molecular formula C17H21NO2S2 and a molecular weight of 335.49 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
PubChem CID71806929
Molecular FormulaC17H21NO2S2
Molecular Weight335.49 g/mol
Exact Mass335.10
IUPAC Name(E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)N2CCC3(CC2)OCCS3)cc1
InChIInChI=1S/C17H21NO2S2/c1-21-15-5-2-14(3-6-15)4-7-16(19)18-10-8-17(9-11-18)20-12-13-22-17/h2-7H,8-13H2,1H3/b7-4+
InChIKeySSHXHPRXBGLZFM-QPJJXVBHSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 154772812
4-[(E)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300680
(E)-3-(4-chlorophenyl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one
CID 35370579
4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 54442603
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 2399633
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8924675
3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one
CID 90510583
3-(4-acetylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 78163324
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8925260
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1-oxa-7-azaspiro[3.5]nonan-7-yl)prop-2-en-1-one
CID 126809497
tert-butyl 4-[(2E,4E)-5-(4-methylsulfanylphenyl)penta-2,4-dienoyl]piperazine-1-carboxylate
CID 139551713
3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one
CID 123463001

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one (CID 71806929) is (E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one is CSc1ccc(/C=C/C(=O)N2CCC3(CC2)OCCS3)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
The InChIKey is SSHXHPRXBGLZFM-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H21NO2S2/c1-21-15-5-2-14(3-6-15)4-7-16(19)18-10-8-17(9-11-18)20-12-13-22-17/h2-7H,8-13H2,1H3/b7-4+.
What are the key properties of (E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one?
(E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one has a molecular weight of 335.49 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfanylphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)prop-2-en-1-one is sourced from PubChem (CID 71806929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).