4-(dithiocarboxyamino)but-2-enoic acid

C5H7NO2S2 — CID 173366182

IUPAC4-(dithiocarboxyamino)but-2-enoic acid
SMILESO=C(O)C=CCNC(=S)S
InChIInChI=1S/C5H7NO2S2/c7-4(8)2-1-3-6-5(9)10/h1-2H,3H2,(H,7,8)(H2,6,9,10)
InChIKeyJXTUOYSCZYIUCX-UHFFFAOYSA-N
MW177.25 g/mol
LogP0.43
Rot. Bonds3

About 4-(dithiocarboxyamino)but-2-enoic acid

4-(dithiocarboxyamino)but-2-enoic acid (PubChem CID 173366182) has the molecular formula C5H7NO2S2 and a molecular weight of 177.25 g/mol. Its IUPAC name is 4-(dithiocarboxyamino)but-2-enoic acid.

Molecular Properties

Compound Name4-(dithiocarboxyamino)but-2-enoic acid
PubChem CID173366182
Molecular FormulaC5H7NO2S2
Molecular Weight177.25 g/mol
Exact Mass176.99
IUPAC Name4-(dithiocarboxyamino)but-2-enoic acid
SMILESO=C(O)C=CCNC(=S)S
InChIInChI=1S/C5H7NO2S2/c7-4(8)2-1-3-6-5(9)10/h1-2H,3H2,(H,7,8)(H2,6,9,10)
InChIKeyJXTUOYSCZYIUCX-UHFFFAOYSA-N
XLogP0.43
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(carbamothioylamino)but-2-enoic acid
CID 173095976
(E)-4-[(2-bromoacetyl)amino]but-2-enoic acid
CID 20541445
(Z)-4-(methylamino)but-2-enoic acid
CID 148708866
4-(prop-2-enylamino)but-2-enoic acid
CID 174638295
(E)-4-(ethylamino)but-2-enoic acid
CID 87647072
hepta-2,5-dienedioic acid
CID 74058962
(E)-but-2-enedioic acid;formaldehyde
CID 88669172
(E)-pent-2-enoic acid
CID 638122
(E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid
CID 103263935
(Z)-but-2-enedioic acid;propanedithioic acid
CID 174918117
(E)-4-(but-3-en-2-ylamino)but-2-enoic acid
CID 103264921
pent-2-enoic acid;hydrochloride
CID 156883966

Frequently Asked Questions

What is the IUPAC name of 4-(dithiocarboxyamino)but-2-enoic acid?
The IUPAC name of 4-(dithiocarboxyamino)but-2-enoic acid (CID 173366182) is 4-(dithiocarboxyamino)but-2-enoic acid.
What is the SMILES notation for 4-(dithiocarboxyamino)but-2-enoic acid?
The canonical SMILES for 4-(dithiocarboxyamino)but-2-enoic acid is O=C(O)C=CCNC(=S)S.
What is the InChIKey of 4-(dithiocarboxyamino)but-2-enoic acid?
The InChIKey is JXTUOYSCZYIUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S2/c7-4(8)2-1-3-6-5(9)10/h1-2H,3H2,(H,7,8)(H2,6,9,10).
What are the key properties of 4-(dithiocarboxyamino)but-2-enoic acid?
4-(dithiocarboxyamino)but-2-enoic acid has a molecular weight of 177.25 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dithiocarboxyamino)but-2-enoic acid is sourced from PubChem (CID 173366182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).