1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol

C13H14O3S — CID 170820617

IUPAC1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
SMILESOc1c(C(O)C(O)CS)ccc2ccccc12
InChIInChI=1S/C13H14O3S/c14-11(7-17)13(16)10-6-5-8-3-1-2-4-9(8)12(10)15/h1-6,11,13-17H,7H2
InChIKeyAVFGXAKYZNVLSR-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.87
Rot. Bonds3

About 1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol

1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820617) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170820617
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
SMILESOc1c(C(O)C(O)CS)ccc2ccccc12
InChIInChI=1S/C13H14O3S/c14-11(7-17)13(16)10-6-5-8-3-1-2-4-9(8)12(10)15/h1-6,11,13-17H,7H2
InChIKeyAVFGXAKYZNVLSR-UHFFFAOYSA-N
XLogP1.87
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-1-(1-hydroxynaphthalen-2-yl)propane-1,2-diol
CID 171862774
methyl 3,4-dihydroxy-4-(1-hydroxynaphthalen-2-yl)butanoate
CID 171896331
1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol
CID 170820099
2-[(1-hydroxynaphthalen-2-yl)-phosphanylmethyl]naphthalen-1-ol
CID 23082396
2-(1-bromoethyl)naphthalen-1-ol
CID 140980182
1-(2-ethoxynaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
CID 170821052
1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol
CID 170821284
2-[(1S)-1-hydroxy-5-methylhexyl]naphthalen-1-ol
CID 70490928
1-(5-aminonaphthalen-1-yl)-3-sulfanylpropane-1,2-diol
CID 170820650
2-[1-[3,3-dimethylbutan-2-yl(methyl)amino]ethyl]naphthalen-1-ol
CID 82958439
2-[1-[(2,5-dimethylpyrrol-1-yl)amino]ethyl]naphthalen-1-ol
CID 79090793
1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol
CID 170820647

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol (CID 170820617) is 1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol is Oc1c(C(O)C(O)CS)ccc2ccccc12.
What is the InChIKey of 1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is AVFGXAKYZNVLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c14-11(7-17)13(16)10-6-5-8-3-1-2-4-9(8)12(10)15/h1-6,11,13-17H,7H2.
What are the key properties of 1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 250.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).