(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid

C9H14O3S — CID 106493630

IUPAC(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid
SMILESO=C(O)/C=C/CSCC1CCCO1
InChIInChI=1S/C9H14O3S/c10-9(11)4-2-6-13-7-8-3-1-5-12-8/h2,4,8H,1,3,5-7H2,(H,10,11)/b4-2+
InChIKeyGNJBWGFIPRSMGO-DUXPYHPUSA-N
MW202.27 g/mol
LogP1.54
Rot. Bonds5

About (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid

(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid (PubChem CID 106493630) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid
PubChem CID106493630
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid
SMILESO=C(O)/C=C/CSCC1CCCO1
InChIInChI=1S/C9H14O3S/c10-9(11)4-2-6-13-7-8-3-1-5-12-8/h2,4,8H,1,3,5-7H2,(H,10,11)/b4-2+
InChIKeyGNJBWGFIPRSMGO-DUXPYHPUSA-N
XLogP1.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.54
H-Bond Donors ≤ 51
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

(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid
CID 106493580
4-(oxolan-2-ylmethoxy)but-2-enoic acid
CID 76940919
(E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid
CID 103242463
2-(cyclopropylamino)-3-(oxolan-2-ylmethylsulfanyl)propanoic acid
CID 106495612
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid
CID 2827336
2-(ethenylsulfanylmethyl)oxolane
CID 19076165
1-(oxolan-2-ylmethylsulfanyl)butan-2-ol
CID 103579647
N-(2-hydroxyethyl)-2-(oxolan-2-ylmethylsulfanyl)acetamide
CID 103799843
3-[ethyl(oxolan-2-ylmethyl)amino]prop-2-enoic acid
CID 79896768
methyl 2-hydroxy-2-methyl-3-(oxolan-2-ylmethylsulfanyl)propanoate
CID 106493583

Frequently Asked Questions

What is the IUPAC name of (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid?
The IUPAC name of (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid (CID 106493630) is (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid?
The canonical SMILES for (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid is O=C(O)/C=C/CSCC1CCCO1.
What is the InChIKey of (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid?
The InChIKey is GNJBWGFIPRSMGO-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H14O3S/c10-9(11)4-2-6-13-7-8-3-1-5-12-8/h2,4,8H,1,3,5-7H2,(H,10,11)/b4-2+.
What are the key properties of (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid?
(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid has a molecular weight of 202.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid is sourced from PubChem (CID 106493630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).