8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid

C11H9NO2S3 — CID 22132971

IUPAC8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid
SMILESCSc1sc(C(=O)S)c2c1-c1oncc1CC2
InChIInChI=1S/C11H9NO2S3/c1-16-11-7-6(9(17-11)10(13)15)3-2-5-4-12-14-8(5)7/h4H,2-3H2,1H3,(H,13,15)
InChIKeyHTCHLFTZGFRFID-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.29
Rot. Bonds2

About 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid

8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid (PubChem CID 22132971) has the molecular formula C11H9NO2S3 and a molecular weight of 283.40 g/mol. Its IUPAC name is 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid.

Molecular Properties

Compound Name8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid
PubChem CID22132971
Molecular FormulaC11H9NO2S3
Molecular Weight283.40 g/mol
Exact Mass282.98
IUPAC Name8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid
SMILESCSc1sc(C(=O)S)c2c1-c1oncc1CC2
InChIInChI=1S/C11H9NO2S3/c1-16-11-7-6(9(17-11)10(13)15)3-2-5-4-12-14-8(5)7/h4H,2-3H2,1H3,(H,13,15)
InChIKeyHTCHLFTZGFRFID-UHFFFAOYSA-N
XLogP3.29
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

8-Methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide
CID 21039588
3-Ethyl-4-(4-methylisoxazol-5-yl)-5-(methylthio)thiophene-2-carboxamide
CID 9817233
Ethyl 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate
CID 21039589
Ethyl 8-methylsulfinyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate
CID 21039593
Ethyl 8-methylsulfonyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxylate
CID 21039596
(8-ethylsulfanyl-4,4-dimethyl-5H-thieno[3,4-g][1,2]benzoxazol-6-yl)-pyrrolidin-1-ylmethanone
CID 9885329
(4,4-dimethyl-8-propan-2-ylsulfanyl-5H-thieno[3,4-g][1,2]benzoxazol-6-yl)-pyrrolidin-1-ylmethanone
CID 9886004
(4,4-Dimethyl-8-methylthio-4,5-dihydrothieno[3,4-g]-1,2-benzisoxazol-6-yl)(pyrrolidin-1-yl)methanone
CID 9906336
(4,4-dimethyl-8-propylsulfanyl-5H-thieno[3,4-g][1,2]benzoxazol-6-yl)-pyrrolidin-1-ylmethanone
CID 9907705
(4,4-dimethyl-8-methylsulfanyl-5H-thieno[3,4-g][1,2]benzoxazol-6-yl)-(4-methylpiperazin-1-yl)methanone
CID 9929630
N-cyclohexyl-N,4,4-trimethyl-8-methylsulfanyl-5H-thieno[3,4-g][1,2]benzoxazole-6-carboxamide
CID 9930346
N,N,4,4-tetramethyl-8-methylsulfanyl-5H-thieno[3,4-g][1,2]benzoxazole-6-carboxamide
CID 9949083

Frequently Asked Questions

What is the IUPAC name of 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid?
The IUPAC name of 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid (CID 22132971) is 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid.
What is the SMILES notation for 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid?
The canonical SMILES for 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid is CSc1sc(C(=O)S)c2c1-c1oncc1CC2.
What is the InChIKey of 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid?
The InChIKey is HTCHLFTZGFRFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S3/c1-16-11-7-6(9(17-11)10(13)15)3-2-5-4-12-14-8(5)7/h4H,2-3H2,1H3,(H,13,15).
What are the key properties of 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid?
8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid has a molecular weight of 283.40 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carbothioic S-acid is sourced from PubChem (CID 22132971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).