1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol

C13H15NO2S — CID 171874310

IUPAC1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1ccc2cnccc2c1
InChIInChI=1S/C13H15NO2S/c15-12(4-6-17)13(16)10-1-2-11-8-14-5-3-9(11)7-10/h1-3,5,7-8,12-13,15-17H,4,6H2
InChIKeyQDICKENYULNJMR-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.95
Rot. Bonds4

About 1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol

1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol (PubChem CID 171874310) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol
PubChem CID171874310
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1ccc2cnccc2c1
InChIInChI=1S/C13H15NO2S/c15-12(4-6-17)13(16)10-1-2-11-8-14-5-3-9(11)7-10/h1-3,5,7-8,12-13,15-17H,4,6H2
InChIKeyQDICKENYULNJMR-UHFFFAOYSA-N
XLogP1.95
TPSA53.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.95
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-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723
6-pentan-3-ylisoquinoline
CID 126576058
1-(3-amino-4-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873543
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
2-isoquinolin-6-ylpropanamide
CID 66599621
chloro(isoquinolin-7-yl)methanol
CID 174413098
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
2-isoquinolin-6-ylpropan-1-amine
CID 117280533
1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820620
1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820652
2-[4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorophenyl]acetic acid
CID 171874634
1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875179

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol (CID 171874310) is 1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol is OC(CCS)C(O)c1ccc2cnccc2c1.
What is the InChIKey of 1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol?
The InChIKey is QDICKENYULNJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-12(4-6-17)13(16)10-1-2-11-8-14-5-3-9(11)7-10/h1-3,5,7-8,12-13,15-17H,4,6H2.
What are the key properties of 1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol?
1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol has a molecular weight of 249.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).