1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C16H16FNO2S — CID 12773880

IUPAC1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(CSc1ccc(F)cc1)NCC2
InChIInChI=1S/C16H16FNO2S/c17-11-1-3-12(4-2-11)21-9-14-13-8-16(20)15(19)7-10(13)5-6-18-14/h1-4,7-8,14,18-20H,5-6,9H2
InChIKeyKKWGVOIIOYBLLI-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.22
Rot. Bonds3

About 1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 12773880) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID12773880
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESOc1cc2c(cc1O)C(CSc1ccc(F)cc1)NCC2
InChIInChI=1S/C16H16FNO2S/c17-11-1-3-12(4-2-11)21-9-14-13-8-16(20)15(19)7-10(13)5-6-18-14/h1-4,7-8,14,18-20H,5-6,9H2
InChIKeyKKWGVOIIOYBLLI-UHFFFAOYSA-N
XLogP3.22
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 12773880) is 1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is Oc1cc2c(cc1O)C(CSc1ccc(F)cc1)NCC2.
What is the InChIKey of 1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is KKWGVOIIOYBLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c17-11-1-3-12(4-2-11)21-9-14-13-8-16(20)15(19)7-10(13)5-6-18-14/h1-4,7-8,14,18-20H,5-6,9H2.
What are the key properties of 1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 305.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 12773880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).