S-prop-2-enyl furan-2-carbothioate

C8H8O2S — CID 20981613

IUPACS-prop-2-enyl furan-2-carbothioate
SMILESC=CCSC(=O)c1ccco1
InChIInChI=1S/C8H8O2S/c1-2-6-11-8(9)7-4-3-5-10-7/h2-5H,1,6H2
InChIKeyQXPLWVMAWBAAER-UHFFFAOYSA-N
MW168.22 g/mol
LogP2.34
Rot. Bonds3

About S-prop-2-enyl furan-2-carbothioate

S-prop-2-enyl furan-2-carbothioate (PubChem CID 20981613) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is S-prop-2-enyl furan-2-carbothioate.

Molecular Properties

Compound NameS-prop-2-enyl furan-2-carbothioate
PubChem CID20981613
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC NameS-prop-2-enyl furan-2-carbothioate
SMILESC=CCSC(=O)c1ccco1
InChIInChI=1S/C8H8O2S/c1-2-6-11-8(9)7-4-3-5-10-7/h2-5H,1,6H2
InChIKeyQXPLWVMAWBAAER-UHFFFAOYSA-N
XLogP2.34
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-prop-2-enyl furan-2-carbothioate 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

chromium(3+);tris(furan-2-carboxylate)
CID 158568014
furan-2-carboxylic acid;methanol
CID 70611195
4-(furan-2-yl)-4-prop-2-enylsulfanylbutan-2-one
CID 25186820
furan-2-carboxylic acid;gold
CID 174701575
zinc furan-2-carboxylic acid
CID 25022579
furan-2-carboxylic acid;silver
CID 87285311
furan-2-yl(phosphanyl)methanone
CID 151549332
3-(furan-2-yl)but-3-enoic acid
CID 117268805
prop-2-enylsulfanylmethanethioic S-acid
CID 87246212
3,3-dimethylhex-5-enyl furan-2-carboxylate
CID 134970089
S-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate
CID 54114361
S-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate
CID 5211371

Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl furan-2-carbothioate?
The IUPAC name of S-prop-2-enyl furan-2-carbothioate (CID 20981613) is S-prop-2-enyl furan-2-carbothioate.
What is the SMILES notation for S-prop-2-enyl furan-2-carbothioate?
The canonical SMILES for S-prop-2-enyl furan-2-carbothioate is C=CCSC(=O)c1ccco1.
What is the InChIKey of S-prop-2-enyl furan-2-carbothioate?
The InChIKey is QXPLWVMAWBAAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c1-2-6-11-8(9)7-4-3-5-10-7/h2-5H,1,6H2.
What are the key properties of S-prop-2-enyl furan-2-carbothioate?
S-prop-2-enyl furan-2-carbothioate has a molecular weight of 168.22 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl furan-2-carbothioate is sourced from PubChem (CID 20981613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).