2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol

C13H14FNOS — CID 115066721

IUPAC2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol
SMILESOC1CCC2N=C(c3ccc(F)cc3)SC2C1
InChIInChI=1S/C13H14FNOS/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(16)7-12(11)17-13/h1-4,10-12,16H,5-7H2
InChIKeyRKRHABUUDYWXNI-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.60
Rot. Bonds1

About 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol

2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol (PubChem CID 115066721) has the molecular formula C13H14FNOS and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol
PubChem CID115066721
Molecular FormulaC13H14FNOS
Molecular Weight251.33 g/mol
Exact Mass251.08
IUPAC Name2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol
SMILESOC1CCC2N=C(c3ccc(F)cc3)SC2C1
InChIInChI=1S/C13H14FNOS/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(16)7-12(11)17-13/h1-4,10-12,16H,5-7H2
InChIKeyRKRHABUUDYWXNI-UHFFFAOYSA-N
XLogP2.60
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol?
The IUPAC name of 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol (CID 115066721) is 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol is OC1CCC2N=C(c3ccc(F)cc3)SC2C1.
What is the InChIKey of 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol?
The InChIKey is RKRHABUUDYWXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNOS/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(16)7-12(11)17-13/h1-4,10-12,16H,5-7H2.
What are the key properties of 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol?
2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol has a molecular weight of 251.33 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-ol is sourced from PubChem (CID 115066721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).