3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid

C10H16O3S — CID 106493580

IUPAC3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid
SMILESCC(=CC(=O)O)CSCC1CCCO1
InChIInChI=1S/C10H16O3S/c1-8(5-10(11)12)6-14-7-9-3-2-4-13-9/h5,9H,2-4,6-7H2,1H3,(H,11,12)
InChIKeyPXYJCYHAESQEQO-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.93
Rot. Bonds5

About 3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid

3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid (PubChem CID 106493580) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid
PubChem CID106493580
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid
SMILESCC(=CC(=O)O)CSCC1CCCO1
InChIInChI=1S/C10H16O3S/c1-8(5-10(11)12)6-14-7-9-3-2-4-13-9/h5,9H,2-4,6-7H2,1H3,(H,11,12)
InChIKeyPXYJCYHAESQEQO-UHFFFAOYSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid
CID 106493630
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid
CID 103243512
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495051
N-(2-hydroxyethyl)-2-(oxolan-2-ylmethylsulfanyl)acetamide
CID 103799843
ethyl 4-oxo-5-(oxolan-2-ylmethylsulfanyl)pentanoate
CID 106495060
2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]acetic acid
CID 119350079
1-(oxolan-2-ylmethylsulfanyl)butan-2-ol
CID 103579647
2-(cyclopropylamino)-3-(oxolan-2-ylmethylsulfanyl)propanoic acid
CID 106495612
1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495101
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
1-[(2R)-oxolan-2-yl]propan-2-one
CID 12812293

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid (CID 106493580) is 3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid is CC(=CC(=O)O)CSCC1CCCO1.
What is the InChIKey of 3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid?
The InChIKey is PXYJCYHAESQEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-8(5-10(11)12)6-14-7-9-3-2-4-13-9/h5,9H,2-4,6-7H2,1H3,(H,11,12).
What are the key properties of 3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid?
3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid has a molecular weight of 216.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid is sourced from PubChem (CID 106493580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).