2-(2-methylfuran-3-yl)ethanethioate

C7H7O2S- — CID 22731656

IUPAC2-(2-methylfuran-3-yl)ethanethioate
SMILESCc1occc1CC(=O)[S-]
InChIInChI=1S/C7H8O2S/c1-5-6(2-3-9-5)4-7(8)10/h2-3H,4H2,1H3,(H,8,10)/p-1
InChIKeyXOYRCZMXMVKSBF-UHFFFAOYSA-M
MW155.20 g/mol
LogP1.20
Rot. Bonds2

About 2-(2-methylfuran-3-yl)ethanethioate

2-(2-methylfuran-3-yl)ethanethioate (PubChem CID 22731656) has the molecular formula C7H7O2S- and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-(2-methylfuran-3-yl)ethanethioate.

Molecular Properties

Compound Name2-(2-methylfuran-3-yl)ethanethioate
PubChem CID22731656
Molecular FormulaC7H7O2S-
Molecular Weight155.20 g/mol
Exact Mass155.02
IUPAC Name2-(2-methylfuran-3-yl)ethanethioate
SMILESCc1occc1CC(=O)[S-]
InChIInChI=1S/C7H8O2S/c1-5-6(2-3-9-5)4-7(8)10/h2-3H,4H2,1H3,(H,8,10)/p-1
InChIKeyXOYRCZMXMVKSBF-UHFFFAOYSA-M
XLogP1.20
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 2-(2-methylfuran-3-yl)ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one
CID 57098631
(2-methylfuran-3-yl)methyl acetate
CID 71480019
(2-methylfuran-3-yl)methylurea
CID 130639643
3-(bromomethyl)-2-methylfuran
CID 14141407
N-methyl-N-[(2-methylfuran-3-yl)methyl]hydroxylamine
CID 96732982
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]acetamide
CID 61370638
2-methyl-1-(2-methylfuran-3-yl)propan-1-one
CID 104789309
1-(2-methylfuran-3-yl)-2-(3,4,5-trimethylphenyl)ethanone
CID 165037086
2-iodo-1-(2-methylfuran-3-yl)ethanone
CID 89341465
2-bromo-1-(2-methylfuran-3-yl)ethanone
CID 75360830
CID 140659686
CID 140659686
2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide
CID 61426211

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylfuran-3-yl)ethanethioate?
The IUPAC name of 2-(2-methylfuran-3-yl)ethanethioate (CID 22731656) is 2-(2-methylfuran-3-yl)ethanethioate.
What is the SMILES notation for 2-(2-methylfuran-3-yl)ethanethioate?
The canonical SMILES for 2-(2-methylfuran-3-yl)ethanethioate is Cc1occc1CC(=O)[S-].
What is the InChIKey of 2-(2-methylfuran-3-yl)ethanethioate?
The InChIKey is XOYRCZMXMVKSBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O2S/c1-5-6(2-3-9-5)4-7(8)10/h2-3H,4H2,1H3,(H,8,10)/p-1.
What are the key properties of 2-(2-methylfuran-3-yl)ethanethioate?
2-(2-methylfuran-3-yl)ethanethioate has a molecular weight of 155.20 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylfuran-3-yl)ethanethioate is sourced from PubChem (CID 22731656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).