S-(furan-2-ylmethyl) 3-methylbut-2-enethioate

C10H12O2S — CID 57051934

IUPACS-(furan-2-ylmethyl) 3-methylbut-2-enethioate
SMILESCC(C)=CC(=O)SCc1ccco1
InChIInChI=1S/C10H12O2S/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-6H,7H2,1-2H3
InChIKeyRGMHARGTEBVBHQ-UHFFFAOYSA-N
MW196.27 g/mol
LogP3.01
Rot. Bonds3

About S-(furan-2-ylmethyl) 3-methylbut-2-enethioate

S-(furan-2-ylmethyl) 3-methylbut-2-enethioate (PubChem CID 57051934) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is S-(furan-2-ylmethyl) 3-methylbut-2-enethioate.

Molecular Properties

Compound NameS-(furan-2-ylmethyl) 3-methylbut-2-enethioate
PubChem CID57051934
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC NameS-(furan-2-ylmethyl) 3-methylbut-2-enethioate
SMILESCC(C)=CC(=O)SCc1ccco1
InChIInChI=1S/C10H12O2S/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-6H,7H2,1-2H3
InChIKeyRGMHARGTEBVBHQ-UHFFFAOYSA-N
XLogP3.01
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate
CID 11807557
furan-2-ylmethylsulfanylformic acid
CID 87843424
S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate
CID 11140251
methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate
CID 10467102
N-(furan-2-ylmethyl)acetamide
CID 2394850
2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid
CID 88542367
S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate
CID 10730053
2-bromo-3-(furan-2-yl)-2-methylpropanoic acid
CID 67609490
1-[(E)-2,3-dimethylbut-1-enyl]-3-(furan-2-ylmethyl)urea
CID 108914673
3-(furan-2-ylmethyl)pentane-2,4-dione
CID 101387929
furan-2-ylmethyl 2-acetylsulfanylacetate
CID 139696753
(E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110001072

Frequently Asked Questions

What is the IUPAC name of S-(furan-2-ylmethyl) 3-methylbut-2-enethioate?
The IUPAC name of S-(furan-2-ylmethyl) 3-methylbut-2-enethioate (CID 57051934) is S-(furan-2-ylmethyl) 3-methylbut-2-enethioate.
What is the SMILES notation for S-(furan-2-ylmethyl) 3-methylbut-2-enethioate?
The canonical SMILES for S-(furan-2-ylmethyl) 3-methylbut-2-enethioate is CC(C)=CC(=O)SCc1ccco1.
What is the InChIKey of S-(furan-2-ylmethyl) 3-methylbut-2-enethioate?
The InChIKey is RGMHARGTEBVBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-6H,7H2,1-2H3.
What are the key properties of S-(furan-2-ylmethyl) 3-methylbut-2-enethioate?
S-(furan-2-ylmethyl) 3-methylbut-2-enethioate has a molecular weight of 196.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(furan-2-ylmethyl) 3-methylbut-2-enethioate is sourced from PubChem (CID 57051934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).