1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol

C13H14O3S — CID 170820620

IUPAC1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
SMILESOc1ccc2cc(C(O)C(O)CS)ccc2c1
InChIInChI=1S/C13H14O3S/c14-11-4-3-8-5-10(2-1-9(8)6-11)13(16)12(15)7-17/h1-6,12-17H,7H2
InChIKeyLNVVQNGJUIWCFD-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.87
Rot. Bonds3

About 1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol

1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820620) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170820620
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
SMILESOc1ccc2cc(C(O)C(O)CS)ccc2c1
InChIInChI=1S/C13H14O3S/c14-11-4-3-8-5-10(2-1-9(8)6-11)13(16)12(15)7-17/h1-6,12-17H,7H2
InChIKeyLNVVQNGJUIWCFD-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'}

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Related Compounds

1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820652
3,4-dihydroxy-4-(6-hydroxynaphthalen-2-yl)butanamide
CID 171899918
3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
CID 171901708
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
1-(1-benzothiophen-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820018
1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820927
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
CID 170820160
6-[(1S,2R)-1-amino-2-hydroxy-3-methylbutyl]naphthalen-2-ol;hydrochloride
CID 171267170
(1S)-1-(4-hydroxyphenyl)propane-1,2,3-triol
CID 141239504
6-[(1R,2S)-1-amino-2-hydroxypentyl]naphthalen-2-ol;hydrochloride
CID 171261493
6-(1-iodoethyl)naphthalen-2-ol
CID 147688563
6-(1-hydroxy-2-methylprop-2-enyl)naphthalen-2-ol
CID 167237943

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol (CID 170820620) is 1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol is Oc1ccc2cc(C(O)C(O)CS)ccc2c1.
What is the InChIKey of 1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is LNVVQNGJUIWCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c14-11-4-3-8-5-10(2-1-9(8)6-11)13(16)12(15)7-17/h1-6,12-17H,7H2.
What are the key properties of 1-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol?
1-(6-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-(6-hydroxynaphthalen-2-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).