(6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate

C13H14O3S — CID 151644316

IUPAC(6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate
SMILESCC(=O)OCc1csc2c(C)c(O)cc(C)c12
InChIInChI=1S/C13H14O3S/c1-7-4-11(15)8(2)13-12(7)10(6-17-13)5-16-9(3)14/h4,6,15H,5H2,1-3H3
InChIKeyQTEMNFGZJAFTOU-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.29
Rot. Bonds2

About (6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate

(6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate (PubChem CID 151644316) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is (6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate.

Molecular Properties

Compound Name(6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate
PubChem CID151644316
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name(6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate
SMILESCC(=O)OCc1csc2c(C)c(O)cc(C)c12
InChIInChI=1S/C13H14O3S/c1-7-4-11(15)8(2)13-12(7)10(6-17-13)5-16-9(3)14/h4,6,15H,5H2,1-3H3
InChIKeyQTEMNFGZJAFTOU-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate?
The IUPAC name of (6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate (CID 151644316) is (6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate.
What is the SMILES notation for (6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate?
The canonical SMILES for (6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate is CC(=O)OCc1csc2c(C)c(O)cc(C)c12.
What is the InChIKey of (6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate?
The InChIKey is QTEMNFGZJAFTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-7-4-11(15)8(2)13-12(7)10(6-17-13)5-16-9(3)14/h4,6,15H,5H2,1-3H3.
What are the key properties of (6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate?
(6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate has a molecular weight of 250.32 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-4,7-dimethyl-1-benzothiophen-3-yl)methyl acetate is sourced from PubChem (CID 151644316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).