furan-2-ylmethylsulfanylformic acid

C6H6O3S — CID 87843424

IUPACfuran-2-ylmethylsulfanylformic acid
SMILESO=C(O)SCc1ccco1
InChIInChI=1S/C6H6O3S/c7-6(8)10-4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
InChIKeyHJTPIWLBKCDWAS-UHFFFAOYSA-N
MW158.18 g/mol
LogP2.19
Rot. Bonds2

About furan-2-ylmethylsulfanylformic acid

furan-2-ylmethylsulfanylformic acid (PubChem CID 87843424) has the molecular formula C6H6O3S and a molecular weight of 158.18 g/mol. Its IUPAC name is furan-2-ylmethylsulfanylformic acid.

Molecular Properties

Compound Namefuran-2-ylmethylsulfanylformic acid
PubChem CID87843424
Molecular FormulaC6H6O3S
Molecular Weight158.18 g/mol
Exact Mass158.00
IUPAC Namefuran-2-ylmethylsulfanylformic acid
SMILESO=C(O)SCc1ccco1
InChIInChI=1S/C6H6O3S/c7-6(8)10-4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
InChIKeyHJTPIWLBKCDWAS-UHFFFAOYSA-N
XLogP2.19
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate
CID 10730053
S-(furan-2-ylmethyl) 3-methylbut-2-enethioate
CID 57051934
2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid
CID 88542367
methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate
CID 10467102
S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate
CID 11140251
3-amino-2-(furan-2-ylmethylsulfanyl)benzoic acid
CID 112580051
2-bromo-6-(furan-2-ylmethylsulfanyl)benzoic acid
CID 114888767
(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106442450
2-amino-6-(furan-2-ylmethylsulfanylmethyl)benzoic acid
CID 113457461
S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate
CID 11807557
3-(furan-2-yl)-1,1-diphenylpropan-2-one
CID 83171492
3-fluoro-2-(furan-2-ylmethylsulfanyl)benzoic acid
CID 62648594

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethylsulfanylformic acid?
The IUPAC name of furan-2-ylmethylsulfanylformic acid (CID 87843424) is furan-2-ylmethylsulfanylformic acid.
What is the SMILES notation for furan-2-ylmethylsulfanylformic acid?
The canonical SMILES for furan-2-ylmethylsulfanylformic acid is O=C(O)SCc1ccco1.
What is the InChIKey of furan-2-ylmethylsulfanylformic acid?
The InChIKey is HJTPIWLBKCDWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S/c7-6(8)10-4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8).
What are the key properties of furan-2-ylmethylsulfanylformic acid?
furan-2-ylmethylsulfanylformic acid has a molecular weight of 158.18 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethylsulfanylformic acid is sourced from PubChem (CID 87843424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).