6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde

C10H8O2S2 — CID 131122804

IUPAC6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCSc1c(C=O)sc2cc(O)ccc12
InChIInChI=1S/C10H8O2S2/c1-13-10-7-3-2-6(12)4-8(7)14-9(10)5-11/h2-5,12H,1H3
InChIKeyHREWDLMHWGNTAK-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.14
Rot. Bonds2

About 6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde

6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 131122804) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID131122804
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCSc1c(C=O)sc2cc(O)ccc12
InChIInChI=1S/C10H8O2S2/c1-13-10-7-3-2-6(12)4-8(7)14-9(10)5-11/h2-5,12H,1H3
InChIKeyHREWDLMHWGNTAK-UHFFFAOYSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131196551
4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130985907
3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde
CID 122664703
16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde
CID 130242570
5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014628
6-bromo-3-methyl-1-benzothiophene-2-carbaldehyde
CID 58918001
6-chloro-3-methyl-1-benzothiophene-2-carbaldehyde
CID 118255758
2,6-dichloro-3-methylsulfanyl-1-benzothiophene
CID 131223527
6-fluoro-2-methyl-3-methylsulfanyl-1-benzothiophene
CID 130854586
1-(6-hydroxy-2-methyl-1-benzothiophen-3-yl)-2-methylbut-2-en-1-one
CID 123375026
3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde
CID 131078285
4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131122803

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde (CID 131122804) is 6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde is CSc1c(C=O)sc2cc(O)ccc12.
What is the InChIKey of 6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is HREWDLMHWGNTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c1-13-10-7-3-2-6(12)4-8(7)14-9(10)5-11/h2-5,12H,1H3.
What are the key properties of 6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 224.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 131122804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).