1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol

C12H13NO2S — CID 106540243

IUPAC1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol
SMILESOCCCSc1nccc2ccc(O)cc12
InChIInChI=1S/C12H13NO2S/c14-6-1-7-16-12-11-8-10(15)3-2-9(11)4-5-13-12/h2-5,8,14-15H,1,6-7H2
InChIKeyPVJFKYDWIKXPKA-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.41
Rot. Bonds4

About 1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol

1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol (PubChem CID 106540243) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol.

Molecular Properties

Compound Name1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol
PubChem CID106540243
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol
SMILESOCCCSc1nccc2ccc(O)cc12
InChIInChI=1S/C12H13NO2S/c14-6-1-7-16-12-11-8-10(15)3-2-9(11)4-5-13-12/h2-5,8,14-15H,1,6-7H2
InChIKeyPVJFKYDWIKXPKA-UHFFFAOYSA-N
XLogP2.41
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
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 1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol?
The IUPAC name of 1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol (CID 106540243) is 1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol.
What is the SMILES notation for 1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol?
The canonical SMILES for 1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol is OCCCSc1nccc2ccc(O)cc12.
What is the InChIKey of 1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol?
The InChIKey is PVJFKYDWIKXPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c14-6-1-7-16-12-11-8-10(15)3-2-9(11)4-5-13-12/h2-5,8,14-15H,1,6-7H2.
What are the key properties of 1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol?
1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol has a molecular weight of 235.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropylsulfanyl)isoquinolin-7-ol is sourced from PubChem (CID 106540243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).