2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone

C22H26O2S5 — CID 159845554

IUPAC2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone
SMILESCC(=O)c1cccs1.COCc1cccs1.CSc1cccs1.Cc1cccs1
InChIInChI=1S/C6H8OS.C6H6OS.C5H6S2.C5H6S/c1-7-5-6-3-2-4-8-6;1-5(7)6-3-2-4-8-6;1-6-5-3-2-4-7-5;1-5-3-2-4-6-5/h2-4H,5H2,1H3;2-4H,1H3;2-4H,1H3;2-4H,1H3
InChIKeyNPGDNGWBSXLJIP-UHFFFAOYSA-N
MW482.78 g/mol
LogP8.37
Rot. Bonds4

About 2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone

2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone (PubChem CID 159845554) has the molecular formula C22H26O2S5 and a molecular weight of 482.78 g/mol. Its IUPAC name is 2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone
PubChem CID159845554
Molecular FormulaC22H26O2S5
Molecular Weight482.78 g/mol
Exact Mass482.05
IUPAC Name2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone
SMILESCC(=O)c1cccs1.COCc1cccs1.CSc1cccs1.Cc1cccs1
InChIInChI=1S/C6H8OS.C6H6OS.C5H6S2.C5H6S/c1-7-5-6-3-2-4-8-6;1-5(7)6-3-2-4-8-6;1-6-5-3-2-4-7-5;1-5-3-2-4-6-5/h2-4H,5H2,1H3;2-4H,1H3;2-4H,1H3;2-4H,1H3
InChIKeyNPGDNGWBSXLJIP-UHFFFAOYSA-N
XLogP8.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.78
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone?
The IUPAC name of 2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone (CID 159845554) is 2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone?
The canonical SMILES for 2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone is CC(=O)c1cccs1.COCc1cccs1.CSc1cccs1.Cc1cccs1.
What is the InChIKey of 2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone?
The InChIKey is NPGDNGWBSXLJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS.C6H6OS.C5H6S2.C5H6S/c1-7-5-6-3-2-4-8-6;1-5(7)6-3-2-4-8-6;1-6-5-3-2-4-7-5;1-5-3-2-4-6-5/h2-4H,5H2,1H3;2-4H,1H3;2-4H,1H3;2-4H,1H3.
What are the key properties of 2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone?
2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone has a molecular weight of 482.78 g/mol, XLogP of 8.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)thiophene;2-methylsulfanylthiophene;2-methylthiophene;1-thiophen-2-ylethanone is sourced from PubChem (CID 159845554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).