6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione

C15H20O4S — CID 54504157

IUPAC6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCC(C)C1(CCc2ccc(CO)s2)CC(=O)CC(=O)O1
InChIInChI=1S/C15H20O4S/c1-10(2)15(8-11(17)7-14(18)19-15)6-5-12-3-4-13(9-16)20-12/h3-4,10,16H,5-9H2,1-2H3
InChIKeyYENFGGQSXHRJGD-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.47
Rot. Bonds5

About 6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione

6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54504157) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID54504157
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCC(C)C1(CCc2ccc(CO)s2)CC(=O)CC(=O)O1
InChIInChI=1S/C15H20O4S/c1-10(2)15(8-11(17)7-14(18)19-15)6-5-12-3-4-13(9-16)20-12/h3-4,10,16H,5-9H2,1-2H3
InChIKeyYENFGGQSXHRJGD-UHFFFAOYSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-propan-2-yl-6-[2-(1H-pyrrol-3-yl)ethyl]oxane-2,4-dione
CID 90734914
6-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 54469199
6-ethyl-6-propan-2-yloxane-2,4-dione
CID 57185306
ethane;2-[3-[2-(2-hexan-2-yl-4,6-dioxooxan-2-yl)ethyl]phenyl]-2-methylpropanenitrile
CID 142828062
2-[5-(hydroxymethyl)thiophen-2-yl]acetic acid
CID 82885627
2-[5-(hydroxymethyl)thiophen-2-yl]ethyl acetate
CID 143684331
2-[2-(3-fluorophenyl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
CID 54677050
5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one
CID 54677006
4-hydroxy-2-[2-(4-phenylmethoxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
CID 54682274
6-ethyl-6-[2-(4-methoxyphenyl)ethyl]oxane-2,4-dione
CID 10401223
6-cyclopentyl-6-[2-[3-(1-hydroxyethyl)-4-methoxyphenyl]ethyl]oxane-2,4-dione
CID 68865846
(2S)-3-(5-butylthiophen-2-yl)-2-methylpropan-1-ol
CID 15156705

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione (CID 54504157) is 6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione is CC(C)C1(CCc2ccc(CO)s2)CC(=O)CC(=O)O1.
What is the InChIKey of 6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is YENFGGQSXHRJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-10(2)15(8-11(17)7-14(18)19-15)6-5-12-3-4-13(9-16)20-12/h3-4,10,16H,5-9H2,1-2H3.
What are the key properties of 6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione?
6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 296.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54504157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).