1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one

C10H14O4S2 — CID 114965048

IUPAC1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one
SMILESCOc1ccsc1C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C10H14O4S2/c1-14-9-5-6-15-10(9)8(11)4-3-7-16(2,12)13/h5-6H,3-4,7H2,1-2H3
InChIKeyDRLULTXMLVUPEZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.76
Rot. Bonds6

About 1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one

1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one (PubChem CID 114965048) has the molecular formula C10H14O4S2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one
PubChem CID114965048
Molecular FormulaC10H14O4S2
Molecular Weight262.35 g/mol
Exact Mass262.03
IUPAC Name1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one
SMILESCOc1ccsc1C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C10H14O4S2/c1-14-9-5-6-15-10(9)8(11)4-3-7-16(2,12)13/h5-6H,3-4,7H2,1-2H3
InChIKeyDRLULTXMLVUPEZ-UHFFFAOYSA-N
XLogP1.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one (CID 114965048) is 1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one is COc1ccsc1C(=O)CCCS(C)(=O)=O.
What is the InChIKey of 1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is DRLULTXMLVUPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S2/c1-14-9-5-6-15-10(9)8(11)4-3-7-16(2,12)13/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one?
1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 262.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxythiophen-2-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 114965048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).