3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol

C12H17NO2S — CID 170820097

IUPAC3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol
SMILESOC(CS)C(O)c1cccc2c1CCNC2
InChIInChI=1S/C12H17NO2S/c14-11(7-16)12(15)10-3-1-2-8-6-13-5-4-9(8)10/h1-3,11-16H,4-7H2
InChIKeyITIFRXNBSZWLAZ-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.66
Rot. Bonds3

About 3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol

3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol (PubChem CID 170820097) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol
PubChem CID170820097
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol
SMILESOC(CS)C(O)c1cccc2c1CCNC2
InChIInChI=1S/C12H17NO2S/c14-11(7-16)12(15)10-3-1-2-8-6-13-5-4-9(8)10/h1-3,11-16H,4-7H2
InChIKeyITIFRXNBSZWLAZ-UHFFFAOYSA-N
XLogP0.66
TPSA52.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol
CID 171862254
methyl 3,4-dihydroxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)butanoate
CID 171895811
5-[fluoro(methoxy)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 90762701
2-methylpropane;5-methyl-1,2,3,4-tetrahydroisoquinoline
CID 145042992
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820724
N-ethyl-N-methyl-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 81215567
3-(1,2,3,4-tetrahydroisoquinolin-5-yl)propan-1-ol
CID 105445306
N-(4-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 114284711
5-(propan-2-ylsulfanylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104234
N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)propan-2-amine
CID 104557343
1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819789
N-ethyl-N-(2-ethylbutyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 81214501

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol?
The IUPAC name of 3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol (CID 170820097) is 3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol.
What is the SMILES notation for 3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol?
The canonical SMILES for 3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol is OC(CS)C(O)c1cccc2c1CCNC2.
What is the InChIKey of 3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol?
The InChIKey is ITIFRXNBSZWLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-11(7-16)12(15)10-3-1-2-8-6-13-5-4-9(8)10/h1-3,11-16H,4-7H2.
What are the key properties of 3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol?
3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol has a molecular weight of 239.34 g/mol, XLogP of 0.66, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)propane-1,2-diol is sourced from PubChem (CID 170820097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).