2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid

C7H10O2S — CID 173084120

IUPAC2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid
SMILESCC(=CCC1CO1)C(=O)S
InChIInChI=1S/C7H10O2S/c1-5(7(8)10)2-3-6-4-9-6/h2,6H,3-4H2,1H3,(H,8,10)
InChIKeyFQPYFEJMMXFYAB-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.18
Rot. Bonds3

About 2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid

2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid (PubChem CID 173084120) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid.

Molecular Properties

Compound Name2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid
PubChem CID173084120
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid
SMILESCC(=CCC1CO1)C(=O)S
InChIInChI=1S/C7H10O2S/c1-5(7(8)10)2-3-6-4-9-6/h2,6H,3-4H2,1H3,(H,8,10)
InChIKeyFQPYFEJMMXFYAB-UHFFFAOYSA-N
XLogP1.18
TPSA29.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethanol;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175380633
2-methyl-4-(oxiran-2-yl)but-2-enoic acid;2-(oxiran-2-ylmethyl)prop-2-enoic acid
CID 173299957
phenyl 2-methyl-4-(oxiran-2-yl)but-2-enoate
CID 173274711
1-hydroxybutyl 2-methyl-4-(oxiran-2-yl)but-2-enoate
CID 175450858
2-ethyl-4-(oxiran-2-yl)but-2-enoic acid
CID 90914054
9H-fluorene;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175383230
2-hydroxyethyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enamide
CID 173160147
2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methyl-4-(oxiran-2-yl)but-2-enoic acid
CID 175776964
(E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate
CID 22723709
1-(oxiran-2-yl)propan-2-one
CID 15110788
but-3-en-2-one;2-ethyloxirane;methane
CID 159927441
oxiran-2-ylmethyl 2-methylpent-2-enoate
CID 57029570

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid?
The IUPAC name of 2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid (CID 173084120) is 2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid.
What is the SMILES notation for 2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid?
The canonical SMILES for 2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid is CC(=CCC1CO1)C(=O)S.
What is the InChIKey of 2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid?
The InChIKey is FQPYFEJMMXFYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-5(7(8)10)2-3-6-4-9-6/h2,6H,3-4H2,1H3,(H,8,10).
What are the key properties of 2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid?
2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid has a molecular weight of 158.22 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxiran-2-yl)but-2-enethioic S-acid is sourced from PubChem (CID 173084120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).