2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate

C12H20O3S — CID 118437202

IUPAC2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate
SMILESCC(=O)OCCC1(C)CC=C(CC(C)O)S1
InChIInChI=1S/C12H20O3S/c1-9(13)8-11-4-5-12(3,16-11)6-7-15-10(2)14/h4,9,13H,5-8H2,1-3H3
InChIKeyPNSOBINNMCHKQM-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.49
Rot. Bonds5

About 2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate

2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate (PubChem CID 118437202) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate
PubChem CID118437202
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate
SMILESCC(=O)OCCC1(C)CC=C(CC(C)O)S1
InChIInChI=1S/C12H20O3S/c1-9(13)8-11-4-5-12(3,16-11)6-7-15-10(2)14/h4,9,13H,5-8H2,1-3H3
InChIKeyPNSOBINNMCHKQM-UHFFFAOYSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate?
The IUPAC name of 2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate (CID 118437202) is 2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate.
What is the SMILES notation for 2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate?
The canonical SMILES for 2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate is CC(=O)OCCC1(C)CC=C(CC(C)O)S1.
What is the InChIKey of 2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate?
The InChIKey is PNSOBINNMCHKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-9(13)8-11-4-5-12(3,16-11)6-7-15-10(2)14/h4,9,13H,5-8H2,1-3H3.
What are the key properties of 2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate?
2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate has a molecular weight of 244.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-hydroxypropyl)-2-methyl-3H-thiophen-2-yl]ethyl acetate is sourced from PubChem (CID 118437202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).