1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one

C18H22O4S2 — CID 57098631

IUPAC1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one
SMILESCc1occc1CC(=O)C(C)SSC(C)C(=O)Cc1ccoc1C
InChIInChI=1S/C18H22O4S2/c1-11-15(5-7-21-11)9-17(19)13(3)23-24-14(4)18(20)10-16-6-8-22-12(16)2/h5-8,13-14H,9-10H2,1-4H3
InChIKeyGWKNCDRUCXADTO-UHFFFAOYSA-N
MW366.50 g/mol
LogP4.57
Rot. Bonds9

About 1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one

1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one (PubChem CID 57098631) has the molecular formula C18H22O4S2 and a molecular weight of 366.50 g/mol. Its IUPAC name is 1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one.

Molecular Properties

Compound Name1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one
PubChem CID57098631
Molecular FormulaC18H22O4S2
Molecular Weight366.50 g/mol
Exact Mass366.10
IUPAC Name1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one
SMILESCc1occc1CC(=O)C(C)SSC(C)C(=O)Cc1ccoc1C
InChIInChI=1S/C18H22O4S2/c1-11-15(5-7-21-11)9-17(19)13(3)23-24-14(4)18(20)10-16-6-8-22-12(16)2/h5-8,13-14H,9-10H2,1-4H3
InChIKeyGWKNCDRUCXADTO-UHFFFAOYSA-N
XLogP4.57
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one?
The IUPAC name of 1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one (CID 57098631) is 1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one.
What is the SMILES notation for 1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one?
The canonical SMILES for 1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one is Cc1occc1CC(=O)C(C)SSC(C)C(=O)Cc1ccoc1C.
What is the InChIKey of 1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one?
The InChIKey is GWKNCDRUCXADTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S2/c1-11-15(5-7-21-11)9-17(19)13(3)23-24-14(4)18(20)10-16-6-8-22-12(16)2/h5-8,13-14H,9-10H2,1-4H3.
What are the key properties of 1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one?
1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one has a molecular weight of 366.50 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylfuran-3-yl)-3-[[4-(2-methylfuran-3-yl)-3-oxobutan-2-yl]disulfanyl]butan-2-one is sourced from PubChem (CID 57098631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).