(E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one

C11H19NOS — CID 21060377

IUPAC(E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one
SMILESCC(C)(C)/C=C/C(=O)N1CCSCC1
InChIInChI=1S/C11H19NOS/c1-11(2,3)5-4-10(13)12-6-8-14-9-7-12/h4-5H,6-9H2,1-3H3/b5-4+
InChIKeyXOIBWJFDJABPRN-SNAWJCMRSA-N
MW213.35 g/mol
LogP2.16
Rot. Bonds1

About (E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one

(E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one (PubChem CID 21060377) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is (E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one
PubChem CID21060377
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name(E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one
SMILESCC(C)(C)/C=C/C(=O)N1CCSCC1
InChIInChI=1S/C11H19NOS/c1-11(2,3)5-4-10(13)12-6-8-14-9-7-12/h4-5H,6-9H2,1-3H3/b5-4+
InChIKeyXOIBWJFDJABPRN-SNAWJCMRSA-N
XLogP2.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-4,4-dimethylpent-2-enoyl]piperidin-4-one
CID 143407668
(2E)-5,5-bis(4-tert-butylphenyl)-1-thiomorpholin-4-ylpenta-2,4-dien-1-one
CID 25059632
1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one
CID 138393163
tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate
CID 166609732
2-amino-2-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 79796512
2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
CID 104936886
3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid
CID 62934719
tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919770
2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal
CID 57119133
2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid
CID 59815681
2-methoxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
CID 103652319
[3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926900

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one?
The IUPAC name of (E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one (CID 21060377) is (E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one.
What is the SMILES notation for (E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one?
The canonical SMILES for (E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one is CC(C)(C)/C=C/C(=O)N1CCSCC1.
What is the InChIKey of (E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one?
The InChIKey is XOIBWJFDJABPRN-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H19NOS/c1-11(2,3)5-4-10(13)12-6-8-14-9-7-12/h4-5H,6-9H2,1-3H3/b5-4+.
What are the key properties of (E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one?
(E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one has a molecular weight of 213.35 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-1-thiomorpholin-4-ylpent-2-en-1-one is sourced from PubChem (CID 21060377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).