(E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one

C14H23NO3S — CID 131978255

IUPAC(E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C/CN1CC2OCCOC2(S)C1
InChIInChI=1S/C14H23NO3S/c1-13(2,3)11(16)5-4-6-15-9-12-14(19,10-15)18-8-7-17-12/h4-5,12,19H,6-10H2,1-3H3/b5-4+
InChIKeyMHTSAYZOVZBRQE-SNAWJCMRSA-N
MW285.41 g/mol
LogP1.51
Rot. Bonds3

About (E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one

(E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one (PubChem CID 131978255) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is (E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one
PubChem CID131978255
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name(E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one
SMILESCC(C)(C)C(=O)/C=C/CN1CC2OCCOC2(S)C1
InChIInChI=1S/C14H23NO3S/c1-13(2,3)11(16)5-4-6-15-9-12-14(19,10-15)18-8-7-17-12/h4-5,12,19H,6-10H2,1-3H3/b5-4+
InChIKeyMHTSAYZOVZBRQE-SNAWJCMRSA-N
XLogP1.51
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one?
The IUPAC name of (E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one (CID 131978255) is (E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one.
What is the SMILES notation for (E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one?
The canonical SMILES for (E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one is CC(C)(C)C(=O)/C=C/CN1CC2OCCOC2(S)C1.
What is the InChIKey of (E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one?
The InChIKey is MHTSAYZOVZBRQE-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-13(2,3)11(16)5-4-6-15-9-12-14(19,10-15)18-8-7-17-12/h4-5,12,19H,6-10H2,1-3H3/b5-4+.
What are the key properties of (E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one?
(E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one has a molecular weight of 285.41 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one is sourced from PubChem (CID 131978255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).