ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

C12H16O3S2 — CID 2778758

IUPACethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CCCC2O
InChIInChI=1S/C12H16O3S2/c1-3-15-11(14)10-7-5-4-6-8(13)9(7)12(16-2)17-10/h8,13H,3-6H2,1-2H3
InChIKeyRBCWUWDOOSYVAH-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.02
Rot. Bonds3

About ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate (PubChem CID 2778758) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
PubChem CID2778758
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Nameethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(SC)c2c1CCCC2O
InChIInChI=1S/C12H16O3S2/c1-3-15-11(14)10-7-5-4-6-8(13)9(7)12(16-2)17-10/h8,13H,3-6H2,1-2H3
InChIKeyRBCWUWDOOSYVAH-UHFFFAOYSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 59229936
1-[[(4S)-4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]-3-methylthiourea
CID 7004560
4-hydroxy-3-methylsulfanyl-N-(propan-2-yldiazenyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
CID 2820172
ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 15885619
ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2778882
N-[5-[2-(4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)hydrazinyl]pentyl]propane-2-sulfonamide
CID 70939524
ethyl (7R)-3-acetamido-7-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 95987557
diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
CID 101083884
ethyl 5-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 23765459
ethyl 5-(dimethylaminomethylidene)-3-methylsulfanyl-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
CID 3808655
ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 59088931
ethyl (5E)-5-(hydroxymethylidene)-6,6-dimethyl-3-methylsulfanyl-4-oxo-7H-2-benzothiophene-1-carboxylate
CID 70033765

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate (CID 2778758) is ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(SC)c2c1CCCC2O.
What is the InChIKey of ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
The InChIKey is RBCWUWDOOSYVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-3-15-11(14)10-7-5-4-6-8(13)9(7)12(16-2)17-10/h8,13H,3-6H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate?
ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate has a molecular weight of 272.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2778758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).