ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid)

C14H29NO9S2 — CID 174824254

IUPACethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid)
SMILESC1COCCN1.C=C(C)C(=O)O.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C4H9NO.C4H6O2.2C2H4O2S.C2H6O2/c1-3-6-4-2-5-1;1-3(2)4(5)6;2*3-2(4)1-5;3-1-2-4/h5H,1-4H2;1H2,2H3,(H,5,6);2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyKFHUTBZYIQIKDJ-UHFFFAOYSA-N
MW419.52 g/mol
LogP-0.77
Rot. Bonds4

About ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid)

ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid) (PubChem CID 174824254) has the molecular formula C14H29NO9S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Nameethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid)
PubChem CID174824254
Molecular FormulaC14H29NO9S2
Molecular Weight419.52 g/mol
Exact Mass419.13
IUPAC Nameethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid)
SMILESC1COCCN1.C=C(C)C(=O)O.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C4H9NO.C4H6O2.2C2H4O2S.C2H6O2/c1-3-6-4-2-5-1;1-3(2)4(5)6;2*3-2(4)1-5;3-1-2-4/h5H,1-4H2;1H2,2H3,(H,5,6);2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyKFHUTBZYIQIKDJ-UHFFFAOYSA-N
XLogP-0.77
TPSA173.62 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 5-0.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid)?
The IUPAC name of ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid) (CID 174824254) is ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid).
What is the SMILES notation for ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid)?
The canonical SMILES for ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid) is C1COCCN1.C=C(C)C(=O)O.O=C(O)CS.O=C(O)CS.OCCO.
What is the InChIKey of ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid)?
The InChIKey is KFHUTBZYIQIKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.C4H6O2.2C2H4O2S.C2H6O2/c1-3-6-4-2-5-1;1-3(2)4(5)6;2*3-2(4)1-5;3-1-2-4/h5H,1-4H2;1H2,2H3,(H,5,6);2*5H,1H2,(H,3,4);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid)?
ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid) has a molecular weight of 419.52 g/mol, XLogP of -0.77, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-methylprop-2-enoic acid;morpholine;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 174824254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).