1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol

C12H13NO2S — CID 170820099

IUPAC1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1cncc2ccccc12
InChIInChI=1S/C12H13NO2S/c14-11(7-16)12(15)10-6-13-5-8-3-1-2-4-9(8)10/h1-6,11-12,14-16H,7H2
InChIKeyGIYBSGNSDRVWIF-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.56
Rot. Bonds3

About 1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol

1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol (PubChem CID 170820099) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol
PubChem CID170820099
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1cncc2ccccc12
InChIInChI=1S/C12H13NO2S/c14-11(7-16)12(15)10-6-13-5-8-3-1-2-4-9(8)10/h1-6,11-12,14-16H,7H2
InChIKeyGIYBSGNSDRVWIF-UHFFFAOYSA-N
XLogP1.56
TPSA53.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-isoquinolin-5-yl-3-sulfanylpropane-1,2-diol
CID 170820096
4-azido-1-isoquinolin-4-ylbutane-1,2-diol
CID 171879688
(1R)-1-isoquinolin-4-ylethanol
CID 102064621
1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820617
(2S)-2-amino-2-isoquinolin-4-ylethanol
CID 55262875
1-isoquinolin-4-ylpentan-1-ol
CID 63938213
1-isoquinolin-4-yl-2-methoxyethanol
CID 63940937
isoquinolin-4-yl(pyrimidin-5-yl)methanol
CID 104504669
(3-bromo-2-fluorophenyl)-isoquinolin-4-ylmethanol
CID 106644574
2-(4-chlorophenyl)-1-isoquinolin-4-ylethanol
CID 63939969
(2,3-difluorophenyl)-isoquinolin-4-ylmethanol
CID 63939378
(2,6-dimethyl-3-pyridinyl)-isoquinolin-4-ylmethanol
CID 105097633

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol (CID 170820099) is 1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1cncc2ccccc12.
What is the InChIKey of 1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol?
The InChIKey is GIYBSGNSDRVWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c14-11(7-16)12(15)10-6-13-5-8-3-1-2-4-9(8)10/h1-6,11-12,14-16H,7H2.
What are the key properties of 1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol?
1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol has a molecular weight of 235.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).