6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione

C17H20O4S — CID 70621643

IUPAC6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
SMILESCCCCC1OC(=O)C2C(CSc3ccccc3)C(=O)OC12
InChIInChI=1S/C17H20O4S/c1-2-3-9-13-15-14(17(19)20-13)12(16(18)21-15)10-22-11-7-5-4-6-8-11/h4-8,12-15H,2-3,9-10H2,1H3
InChIKeyBGAOPBWKAIJSEX-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.05
Rot. Bonds6

About 6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione

6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione (PubChem CID 70621643) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione.

Molecular Properties

Compound Name6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
PubChem CID70621643
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
SMILESCCCCC1OC(=O)C2C(CSc3ccccc3)C(=O)OC12
InChIInChI=1S/C17H20O4S/c1-2-3-9-13-15-14(17(19)20-13)12(16(18)21-15)10-22-11-7-5-4-6-8-11/h4-8,12-15H,2-3,9-10H2,1H3
InChIKeyBGAOPBWKAIJSEX-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione?
The IUPAC name of 6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione (CID 70621643) is 6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione.
What is the SMILES notation for 6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione?
The canonical SMILES for 6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione is CCCCC1OC(=O)C2C(CSc3ccccc3)C(=O)OC12.
What is the InChIKey of 6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione?
The InChIKey is BGAOPBWKAIJSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S/c1-2-3-9-13-15-14(17(19)20-13)12(16(18)21-15)10-22-11-7-5-4-6-8-11/h4-8,12-15H,2-3,9-10H2,1H3.
What are the key properties of 6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione?
6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione has a molecular weight of 320.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione is sourced from PubChem (CID 70621643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).