2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide

C15H22O5S3 — CID 167063749

IUPAC2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide
SMILESCC1CC(CC2=CC=C(CC3CCS(=O)C3)S2(=O)=O)CS1(=O)=O
InChIInChI=1S/C15H22O5S3/c1-11-6-13(10-22(11,17)18)8-15-3-2-14(23(15,19)20)7-12-4-5-21(16)9-12/h2-3,11-13H,4-10H2,1H3
InChIKeyXOLIBFHHBMIRQI-UHFFFAOYSA-N
MW378.54 g/mol
LogP1.55
Rot. Bonds4

About 2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide

2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide (PubChem CID 167063749) has the molecular formula C15H22O5S3 and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide.

Molecular Properties

Compound Name2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide
PubChem CID167063749
Molecular FormulaC15H22O5S3
Molecular Weight378.54 g/mol
Exact Mass378.06
IUPAC Name2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide
SMILESCC1CC(CC2=CC=C(CC3CCS(=O)C3)S2(=O)=O)CS1(=O)=O
InChIInChI=1S/C15H22O5S3/c1-11-6-13(10-22(11,17)18)8-15-3-2-14(23(15,19)20)7-12-4-5-21(16)9-12/h2-3,11-13H,4-10H2,1H3
InChIKeyXOLIBFHHBMIRQI-UHFFFAOYSA-N
XLogP1.55
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide?
The IUPAC name of 2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide (CID 167063749) is 2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide.
What is the SMILES notation for 2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide?
The canonical SMILES for 2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide is CC1CC(CC2=CC=C(CC3CCS(=O)C3)S2(=O)=O)CS1(=O)=O.
What is the InChIKey of 2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide?
The InChIKey is XOLIBFHHBMIRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S3/c1-11-6-13(10-22(11,17)18)8-15-3-2-14(23(15,19)20)7-12-4-5-21(16)9-12/h2-3,11-13H,4-10H2,1H3.
What are the key properties of 2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide?
2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide has a molecular weight of 378.54 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,1-dioxothiolan-3-yl)methyl]-5-[(1-oxothiolan-3-yl)methyl]thiophene 1,1-dioxide is sourced from PubChem (CID 167063749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).