(E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid

C9H15NO2S — CID 107296975

IUPAC(E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCC1CCSC1
InChIInChI=1S/C9H15NO2S/c11-9(12)2-1-4-10-6-8-3-5-13-7-8/h1-2,8,10H,3-7H2,(H,11,12)/b2-1+
InChIKeyHWYPOMAGAVMFRM-OWOJBTEDSA-N
MW201.29 g/mol
LogP0.97
Rot. Bonds5

About (E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid

(E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid (PubChem CID 107296975) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is (E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid
PubChem CID107296975
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name(E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNCC1CCSC1
InChIInChI=1S/C9H15NO2S/c11-9(12)2-1-4-10-6-8-3-5-13-7-8/h1-2,8,10H,3-7H2,(H,11,12)/b2-1+
InChIKeyHWYPOMAGAVMFRM-OWOJBTEDSA-N
XLogP0.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 107297397
5-(thiolan-3-ylmethylamino)pentanoic acid
CID 107296968
(E)-3-chloro-N-(thian-4-ylmethyl)prop-2-en-1-amine
CID 107900344
N-(thiolan-3-ylmethyl)prop-2-enamide
CID 107295518
[1-[(thiolan-3-ylmethylamino)methyl]cyclopropyl]methanol
CID 107132321
2-(thiolan-3-ylmethylamino)butanoic acid
CID 107295403
1-cyclohexyl-N-(thiolan-3-ylmethyl)methanamine
CID 107131394
methyl 3-(thiolan-3-ylmethylamino)propanoate
CID 107131384
4-hydroxy-N-(thiolan-3-ylmethyl)butanamide
CID 107298400
1-(thiolan-3-yl)propan-2-one
CID 82651393
3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297506
1-pyrrolidin-1-yl-2-(thiolan-3-ylmethylamino)ethanone
CID 107132382

Frequently Asked Questions

What is the IUPAC name of (E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid (CID 107296975) is (E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid is O=C(O)/C=C/CNCC1CCSC1.
What is the InChIKey of (E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid?
The InChIKey is HWYPOMAGAVMFRM-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H15NO2S/c11-9(12)2-1-4-10-6-8-3-5-13-7-8/h1-2,8,10H,3-7H2,(H,11,12)/b2-1+.
What are the key properties of (E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid?
(E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid has a molecular weight of 201.29 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(thiolan-3-ylmethylamino)but-2-enoic acid is sourced from PubChem (CID 107296975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).