furan-2-ylmethyl 4-sulfanylbutanoate

C9H12O3S — CID 89395798

IUPACfuran-2-ylmethyl 4-sulfanylbutanoate
SMILESO=C(CCCS)OCc1ccco1
InChIInChI=1S/C9H12O3S/c10-9(4-2-6-13)12-7-8-3-1-5-11-8/h1,3,5,13H,2,4,6-7H2
InChIKeyGUFCQGCLGRMYBU-UHFFFAOYSA-N
MW200.26 g/mol
LogP2.03
Rot. Bonds5

About furan-2-ylmethyl 4-sulfanylbutanoate

furan-2-ylmethyl 4-sulfanylbutanoate (PubChem CID 89395798) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is furan-2-ylmethyl 4-sulfanylbutanoate.

Molecular Properties

Compound Namefuran-2-ylmethyl 4-sulfanylbutanoate
PubChem CID89395798
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Namefuran-2-ylmethyl 4-sulfanylbutanoate
SMILESO=C(CCCS)OCc1ccco1
InChIInChI=1S/C9H12O3S/c10-9(4-2-6-13)12-7-8-3-1-5-11-8/h1,3,5,13H,2,4,6-7H2
InChIKeyGUFCQGCLGRMYBU-UHFFFAOYSA-N
XLogP2.03
TPSA39.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

furan-2-ylmethyl 5-hydroxy-4-oxopentanoate
CID 174653423
4-O-[3-[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxy-2,2-bis[[4-(furan-2-ylmethoxy)-4-oxobutanoyl]oxymethyl]propyl] 1-O-(furan-2-ylmethyl) butanedioate
CID 101447383
furan-2-ylmethyl 4-(methoxycarbonylamino)butanoate
CID 164839099
furan-2-ylmethyl 2-methoxyacetate
CID 134852986
furan-2-ylmethyl 2-(methylamino)acetate
CID 70320956
furan-2-ylmethyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 174830614
furan-2-ylmethyl 2-acetylsulfanylacetate
CID 139696753
3-(furan-2-yl)propane-1-thiol
CID 12549643
furan-2-ylmethyl prop-2-enoate;hydron
CID 174819627
(Z)-4-(furan-2-ylmethoxy)-4-oxobut-2-enoic acid
CID 13045444
benzyl 2-(furan-2-yl)acetate
CID 11447250
3-(furan-2-ylmethoxy)propanoic acid
CID 24710839

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 4-sulfanylbutanoate?
The IUPAC name of furan-2-ylmethyl 4-sulfanylbutanoate (CID 89395798) is furan-2-ylmethyl 4-sulfanylbutanoate.
What is the SMILES notation for furan-2-ylmethyl 4-sulfanylbutanoate?
The canonical SMILES for furan-2-ylmethyl 4-sulfanylbutanoate is O=C(CCCS)OCc1ccco1.
What is the InChIKey of furan-2-ylmethyl 4-sulfanylbutanoate?
The InChIKey is GUFCQGCLGRMYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c10-9(4-2-6-13)12-7-8-3-1-5-11-8/h1,3,5,13H,2,4,6-7H2.
What are the key properties of furan-2-ylmethyl 4-sulfanylbutanoate?
furan-2-ylmethyl 4-sulfanylbutanoate has a molecular weight of 200.26 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl 4-sulfanylbutanoate is sourced from PubChem (CID 89395798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).