4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid

C11H15NO2S2 — CID 13491161

IUPAC4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid
SMILESO=C(O)CCCSc1nc2c(s1)CCCC2
InChIInChI=1S/C11H15NO2S2/c13-10(14)6-3-7-15-11-12-8-4-1-2-5-9(8)16-11/h1-7H2,(H,13,14)
InChIKeySFBIXWIMOWHRFE-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.98
Rot. Bonds5

About 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid

4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid (PubChem CID 13491161) has the molecular formula C11H15NO2S2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid
PubChem CID13491161
Molecular FormulaC11H15NO2S2
Molecular Weight257.38 g/mol
Exact Mass257.05
IUPAC Name4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid
SMILESO=C(O)CCCSc1nc2c(s1)CCCC2
InChIInChI=1S/C11H15NO2S2/c13-10(14)6-3-7-15-11-12-8-4-1-2-5-9(8)16-11/h1-7H2,(H,13,14)
InChIKeySFBIXWIMOWHRFE-UHFFFAOYSA-N
XLogP2.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid (CID 13491161) is 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid is O=C(O)CCCSc1nc2c(s1)CCCC2.
What is the InChIKey of 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid?
The InChIKey is SFBIXWIMOWHRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S2/c13-10(14)6-3-7-15-11-12-8-4-1-2-5-9(8)16-11/h1-7H2,(H,13,14).
What are the key properties of 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid?
4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid has a molecular weight of 257.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 13491161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).