(E)-4-sulfanylbut-3-enoic acid

C4H6O2S — CID 87827662

IUPAC(E)-4-sulfanylbut-3-enoic acid
SMILESO=C(O)C/C=C/S
InChIInChI=1S/C4H6O2S/c5-4(6)2-1-3-7/h1,3,7H,2H2,(H,5,6)/b3-1+
InChIKeyBVZAEAANVATGAT-HNQUOIGGSA-N
MW118.16 g/mol
LogP0.90
Rot. Bonds2

About (E)-4-sulfanylbut-3-enoic acid

(E)-4-sulfanylbut-3-enoic acid (PubChem CID 87827662) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is (E)-4-sulfanylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-sulfanylbut-3-enoic acid
PubChem CID87827662
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC Name(E)-4-sulfanylbut-3-enoic acid
SMILESO=C(O)C/C=C/S
InChIInChI=1S/C4H6O2S/c5-4(6)2-1-3-7/h1,3,7H,2H2,(H,5,6)/b3-1+
InChIKeyBVZAEAANVATGAT-HNQUOIGGSA-N
XLogP0.90
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1,1,1-trifluoro-5-sulfanylpent-4-en-2-one
CID 155400858
pent-2-enedioic acid
CID 87399612
(E)-6-oxohept-3-enedioic acid
CID 15386024
(Z)-5-aminopent-3-enoic acid;hydrochloride
CID 51051211
(Z)-5-oxohex-3-enoic acid
CID 14088633
(E)-7,7-dimethyloct-3-enoic acid
CID 155169121
cyclohexane;(E)-pent-2-enedioic acid
CID 174977639
(E)-6-aminohex-3-enoic acid
CID 19017972
2,2-diethylhex-3-enedioic acid
CID 54202493
(Z)-4-formamidobut-3-enoic acid
CID 15944664
(3E,5E,7E,9E)-dodeca-3,5,7,9,11-pentaenoic acid
CID 5312395
(3Z,5Z,7Z,9Z)-dodeca-3,5,7,9,11-pentaenoic acid
CID 131839742

Frequently Asked Questions

What is the IUPAC name of (E)-4-sulfanylbut-3-enoic acid?
The IUPAC name of (E)-4-sulfanylbut-3-enoic acid (CID 87827662) is (E)-4-sulfanylbut-3-enoic acid.
What is the SMILES notation for (E)-4-sulfanylbut-3-enoic acid?
The canonical SMILES for (E)-4-sulfanylbut-3-enoic acid is O=C(O)C/C=C/S.
What is the InChIKey of (E)-4-sulfanylbut-3-enoic acid?
The InChIKey is BVZAEAANVATGAT-HNQUOIGGSA-N. The full InChI is InChI=1S/C4H6O2S/c5-4(6)2-1-3-7/h1,3,7H,2H2,(H,5,6)/b3-1+.
What are the key properties of (E)-4-sulfanylbut-3-enoic acid?
(E)-4-sulfanylbut-3-enoic acid has a molecular weight of 118.16 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-sulfanylbut-3-enoic acid is sourced from PubChem (CID 87827662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).