bis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate

C18H30N2O4S2 — CID 122688831

IUPACbis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate
SMILESCC(COC(=O)/C=C/C(=O)OCC(C)N1CCSCC1)N1CCSCC1
InChIInChI=1S/C18H30N2O4S2/c1-15(19-5-9-25-10-6-19)13-23-17(21)3-4-18(22)24-14-16(2)20-7-11-26-12-8-20/h3-4,15-16H,5-14H2,1-2H3/b4-3+
InChIKeyDBOBALURUVJZQN-ONEGZZNKSA-N
MW402.58 g/mol
LogP1.50
Rot. Bonds8

About bis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate

bis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate (PubChem CID 122688831) has the molecular formula C18H30N2O4S2 and a molecular weight of 402.58 g/mol. Its IUPAC name is bis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate
PubChem CID122688831
Molecular FormulaC18H30N2O4S2
Molecular Weight402.58 g/mol
Exact Mass402.16
IUPAC Namebis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate
SMILESCC(COC(=O)/C=C/C(=O)OCC(C)N1CCSCC1)N1CCSCC1
InChIInChI=1S/C18H30N2O4S2/c1-15(19-5-9-25-10-6-19)13-23-17(21)3-4-18(22)24-14-16(2)20-7-11-26-12-8-20/h3-4,15-16H,5-14H2,1-2H3/b4-3+
InChIKeyDBOBALURUVJZQN-ONEGZZNKSA-N
XLogP1.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-thiomorpholin-4-ylbutanehydrazide
CID 63569224
4-(1,4-thiazepan-4-yl)pentanehydrazide
CID 63578775
4-pentan-2-ylthiomorpholine
CID 127402640
2-morpholin-4-ylpropyl 2-methylpropanoate
CID 131966450
ethyl 2-thiomorpholin-4-ylpentanoate
CID 78964920
1-O-methyl 4-O-[2-(3-oxothiomorpholin-4-yl)ethyl] (E)-but-2-enedioate
CID 90453530
3-(1,4-thiazepan-4-yl)butanethioamide
CID 61419827
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
N-hydroxy-2-thiomorpholin-4-ylpropanamide
CID 130625888
cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
CID 102058822
2-methyl-3-thiomorpholin-4-ylbutanehydrazide
CID 79408786
3-amino-1-thiomorpholin-4-ylbutan-1-one
CID 60835990

Frequently Asked Questions

What is the IUPAC name of bis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate?
The IUPAC name of bis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate (CID 122688831) is bis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate?
The canonical SMILES for bis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate is CC(COC(=O)/C=C/C(=O)OCC(C)N1CCSCC1)N1CCSCC1.
What is the InChIKey of bis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate?
The InChIKey is DBOBALURUVJZQN-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H30N2O4S2/c1-15(19-5-9-25-10-6-19)13-23-17(21)3-4-18(22)24-14-16(2)20-7-11-26-12-8-20/h3-4,15-16H,5-14H2,1-2H3/b4-3+.
What are the key properties of bis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate?
bis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate has a molecular weight of 402.58 g/mol, XLogP of 1.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-thiomorpholin-4-ylpropyl) (E)-but-2-enedioate is sourced from PubChem (CID 122688831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).