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

C19H21NO3S — CID 12773864

IUPAC1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESC=CCOc1ccc(SCC2NCCc3cc(O)c(O)cc32)cc1
InChIInChI=1S/C19H21NO3S/c1-2-9-23-14-3-5-15(6-4-14)24-12-17-16-11-19(22)18(21)10-13(16)7-8-20-17/h2-6,10-11,17,20-22H,1,7-9,12H2
InChIKeyKJKOMWWJDYVQPG-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.64
Rot. Bonds6

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

1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 12773864) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID12773864
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILESC=CCOc1ccc(SCC2NCCc3cc(O)c(O)cc32)cc1
InChIInChI=1S/C19H21NO3S/c1-2-9-23-14-3-5-15(6-4-14)24-12-17-16-11-19(22)18(21)10-13(16)7-8-20-17/h2-6,10-11,17,20-22H,1,7-9,12H2
InChIKeyKJKOMWWJDYVQPG-UHFFFAOYSA-N
XLogP3.64
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of 1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 12773864) is 1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for 1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for 1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is C=CCOc1ccc(SCC2NCCc3cc(O)c(O)cc32)cc1.
What is the InChIKey of 1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is KJKOMWWJDYVQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-2-9-23-14-3-5-15(6-4-14)24-12-17-16-11-19(22)18(21)10-13(16)7-8-20-17/h2-6,10-11,17,20-22H,1,7-9,12H2.
What are the key properties of 1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 343.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-prop-2-enoxyphenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 12773864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).