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

C10H8O2S2 — CID 131122803

IUPAC4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCSc1cc(O)c2cc(C=O)sc2c1
InChIInChI=1S/C10H8O2S2/c1-13-6-3-9(12)8-2-7(5-11)14-10(8)4-6/h2-5,12H,1H3
InChIKeyZTIVHIDRCJFCMG-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.14
Rot. Bonds2

About 4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde

4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 131122803) has the molecular formula C10H8O2S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID131122803
Molecular FormulaC10H8O2S2
Molecular Weight224.31 g/mol
Exact Mass224.00
IUPAC Name4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCSc1cc(O)c2cc(C=O)sc2c1
InChIInChI=1S/C10H8O2S2/c1-13-6-3-9(12)8-2-7(5-11)14-10(8)4-6/h2-5,12H,1H3
InChIKeyZTIVHIDRCJFCMG-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

2-iodo-6-methylsulfanyl-1-benzothiophen-4-ol
CID 131014707
5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014628
7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130956451
5-hydroxy-4-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131124404
6-(hydroxymethyl)-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130900261
cyclopropane;4-fluoro-5,6-dimethoxy-1-benzothiophene-2-carbaldehyde;formic acid
CID 142319762
4-chloro-6-fluoro-1-benzothiophene-2-carbaldehyde
CID 130969614
5-hydroxy-6-(hydroxymethyl)-1-benzothiophene-2-carbaldehyde
CID 130821284
5-methyl-4-methylsulfanylthiophene-2-carbaldehyde
CID 123544567
6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131122804
5-methylsulfanylbenzene-1,3-dicarbaldehyde
CID 88958791
2-methyl-5-methylsulfanyl-1-benzothiophen-7-ol
CID 131001451

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde (CID 131122803) is 4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde is CSc1cc(O)c2cc(C=O)sc2c1.
What is the InChIKey of 4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is ZTIVHIDRCJFCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S2/c1-13-6-3-9(12)8-2-7(5-11)14-10(8)4-6/h2-5,12H,1H3.
What are the key properties of 4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
4-hydroxy-6-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 4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 131122803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).