1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone

C16H24NO4S3+ — CID 160892857

IUPAC1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone
SMILESC=[N+](C)/C=C/C(C)=O.CC(=O)c1ccsc1.OC1CSC(O)CS1
InChIInChI=1S/C6H10NO.C6H6OS.C4H8O2S2/c1-6(8)4-5-7(2)3;1-5(7)6-2-3-8-4-6;5-3-1-7-4(6)2-8-3/h4-5H,2H2,1,3H3;2-4H,1H3;3-6H,1-2H2/q+1;;/b5-4+;;
InChIKeySOMPALAZMYGYJK-SFKRKKMESA-N
MW390.57 g/mol
LogP2.49
Rot. Bonds3

About 1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone

1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone (PubChem CID 160892857) has the molecular formula C16H24NO4S3+ and a molecular weight of 390.57 g/mol. Its IUPAC name is 1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone.

Molecular Properties

Compound Name1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone
PubChem CID160892857
Molecular FormulaC16H24NO4S3+
Molecular Weight390.57 g/mol
Exact Mass390.09
IUPAC Name1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone
SMILESC=[N+](C)/C=C/C(C)=O.CC(=O)c1ccsc1.OC1CSC(O)CS1
InChIInChI=1S/C6H10NO.C6H6OS.C4H8O2S2/c1-6(8)4-5-7(2)3;1-5(7)6-2-3-8-4-6;5-3-1-7-4(6)2-8-3/h4-5H,2H2,1,3H3;2-4H,1H3;3-6H,1-2H2/q+1;;/b5-4+;;
InChIKeySOMPALAZMYGYJK-SFKRKKMESA-N
XLogP2.49
TPSA77.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-thiophen-3-ylprop-2-en-1-one
CID 69300570
(E)-4-[1-methyl-5-[(1E)-3-thiophen-3-ylbuta-1,3-dienyl]pyrrol-2-yl]but-3-en-2-one
CID 153397262
N,N-di(propan-2-yl)thiophene-3-carboxamide
CID 50896326
N-(4-acetylphenyl)thiophene-3-carboxamide
CID 24703153
3-ethoxy-1-thiophen-3-ylprop-2-en-1-one
CID 76951467
(E)-3-(ethylamino)-1-thiophen-3-ylprop-2-en-1-one
CID 23591192
(2E,4Z)-5-bromo-4-phenyl-1-thiophen-3-ylhexa-2,4-dien-1-one
CID 137446500
3-(dimethylamino)-1-thiophen-3-ylbut-2-en-1-one
CID 2764349
2-cyclopropyl-1-thiophen-3-ylpropan-1-one
CID 114975207
ethane;1-(4-thiophen-3-ylphenyl)ethanone
CID 143391114
ethyl 2-thiophen-3-ylprop-2-enoate
CID 89199275
N-[(3S,4R)-4-(thiophene-3-carbonylamino)oxolan-3-yl]thiophene-3-carboxamide
CID 138021648

Frequently Asked Questions

What is the IUPAC name of 1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone?
The IUPAC name of 1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone (CID 160892857) is 1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone.
What is the SMILES notation for 1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone?
The canonical SMILES for 1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone is C=[N+](C)/C=C/C(C)=O.CC(=O)c1ccsc1.OC1CSC(O)CS1.
What is the InChIKey of 1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone?
The InChIKey is SOMPALAZMYGYJK-SFKRKKMESA-N. The full InChI is InChI=1S/C6H10NO.C6H6OS.C4H8O2S2/c1-6(8)4-5-7(2)3;1-5(7)6-2-3-8-4-6;5-3-1-7-4(6)2-8-3/h4-5H,2H2,1,3H3;2-4H,1H3;3-6H,1-2H2/q+1;;/b5-4+;;.
What are the key properties of 1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone?
1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone has a molecular weight of 390.57 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithiane-2,5-diol;methyl-methylidene-[(E)-3-oxobut-1-enyl]azanium;1-thiophen-3-ylethanone is sourced from PubChem (CID 160892857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).