(E)-3-amino-3-sulfanylprop-2-enoic acid

C3H5NO2S — CID 143228995

IUPAC(E)-3-amino-3-sulfanylprop-2-enoic acid
SMILESN/C(S)=C\C(=O)O
InChIInChI=1S/C3H5NO2S/c4-2(7)1-3(5)6/h1,7H,4H2,(H,5,6)/b2-1+
InChIKeyJIACWQVSDKRBCF-OWOJBTEDSA-N
MW119.14 g/mol
LogP-0.20
Rot. Bonds1

About (E)-3-amino-3-sulfanylprop-2-enoic acid

(E)-3-amino-3-sulfanylprop-2-enoic acid (PubChem CID 143228995) has the molecular formula C3H5NO2S and a molecular weight of 119.14 g/mol. Its IUPAC name is (E)-3-amino-3-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-3-sulfanylprop-2-enoic acid
PubChem CID143228995
Molecular FormulaC3H5NO2S
Molecular Weight119.14 g/mol
Exact Mass119.00
IUPAC Name(E)-3-amino-3-sulfanylprop-2-enoic acid
SMILESN/C(S)=C\C(=O)O
InChIInChI=1S/C3H5NO2S/c4-2(7)1-3(5)6/h1,7H,4H2,(H,5,6)/b2-1+
InChIKeyJIACWQVSDKRBCF-OWOJBTEDSA-N
XLogP-0.20
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.14
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3,4-diamino-4-oxobut-2-enoic acid
CID 59912426
(E)-4-amino-3-hydroxy-4-oxobut-2-enoic acid
CID 174851391
(E)-2-sulfanylbut-2-enedioic acid
CID 6441795
(Z)-3-amino-4-hydroxybut-2-enoic acid
CID 55291219
3-amino-4,4-difluorobut-2-enoic acid
CID 73446986
(Z)-3-aminopent-2-enoic acid
CID 21472497
CID 87646890
CID 87646890
carbamothioic S-acid;hafnium
CID 89401322
Carbamic acid--silanol (1/1)
CID 78063810
bis(carbamothioic S-acid);hydrazine
CID 175156320
azane;carbamothioic S-acid
CID 12743068
prop-2-enoic acid;sulfanol
CID 159751366

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-sulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-3-sulfanylprop-2-enoic acid (CID 143228995) is (E)-3-amino-3-sulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-3-sulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-3-sulfanylprop-2-enoic acid is N/C(S)=C\C(=O)O.
What is the InChIKey of (E)-3-amino-3-sulfanylprop-2-enoic acid?
The InChIKey is JIACWQVSDKRBCF-OWOJBTEDSA-N. The full InChI is InChI=1S/C3H5NO2S/c4-2(7)1-3(5)6/h1,7H,4H2,(H,5,6)/b2-1+.
What are the key properties of (E)-3-amino-3-sulfanylprop-2-enoic acid?
(E)-3-amino-3-sulfanylprop-2-enoic acid has a molecular weight of 119.14 g/mol, XLogP of -0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-sulfanylprop-2-enoic acid is sourced from PubChem (CID 143228995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).