2-chloro-3-methylsulfanylnaphthalene-1,4-diol

C11H9ClO2S — CID 163407165

IUPAC2-chloro-3-methylsulfanylnaphthalene-1,4-diol
SMILESCSc1c(Cl)c(O)c2ccccc2c1O
InChIInChI=1S/C11H9ClO2S/c1-15-11-8(12)9(13)6-4-2-3-5-7(6)10(11)14/h2-5,13-14H,1H3
InChIKeyYYJYJAAPRRQUPR-UHFFFAOYSA-N
MW240.71 g/mol
LogP3.63
Rot. Bonds1

About 2-chloro-3-methylsulfanylnaphthalene-1,4-diol

2-chloro-3-methylsulfanylnaphthalene-1,4-diol (PubChem CID 163407165) has the molecular formula C11H9ClO2S and a molecular weight of 240.71 g/mol. Its IUPAC name is 2-chloro-3-methylsulfanylnaphthalene-1,4-diol.

Molecular Properties

Compound Name2-chloro-3-methylsulfanylnaphthalene-1,4-diol
PubChem CID163407165
Molecular FormulaC11H9ClO2S
Molecular Weight240.71 g/mol
Exact Mass240.00
IUPAC Name2-chloro-3-methylsulfanylnaphthalene-1,4-diol
SMILESCSc1c(Cl)c(O)c2ccccc2c1O
InChIInChI=1S/C11H9ClO2S/c1-15-11-8(12)9(13)6-4-2-3-5-7(6)10(11)14/h2-5,13-14H,1H3
InChIKeyYYJYJAAPRRQUPR-UHFFFAOYSA-N
XLogP3.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.71
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-dichloro-2,3-bis(methylsulfanyl)naphthalene
CID 155647803
4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione
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3-chloro-4-methoxynaphthalene-1,2-diol
CID 13478728
(4-chloro-1-methylsulfanylnaphthalen-2-yl)boronic acid
CID 162734823
2-methylsulfanylbenzene-1,3-diol
CID 68838462
7-chloro-3-methylsulfanyl-1H-indol-2-ol
CID 141283816
6,9,10-trichlorobenzo[a]phenazin-5-ol
CID 137098744
5-hydroxy-7-methylsulfanyltricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-one
CID 13349667
N-(3-chloro-4-hydroxynaphthalen-1-yl)methanesulfonamide
CID 58565693
N-butyl-3-chloro-1,4-dihydroxynaphthalene-2-carboxamide
CID 122377688
1-chloro-2-methylsulfanylnaphthalene
CID 15311205
3-chloro-6-iodo-2-methylsulfanylphenol
CID 171368115

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylsulfanylnaphthalene-1,4-diol?
The IUPAC name of 2-chloro-3-methylsulfanylnaphthalene-1,4-diol (CID 163407165) is 2-chloro-3-methylsulfanylnaphthalene-1,4-diol.
What is the SMILES notation for 2-chloro-3-methylsulfanylnaphthalene-1,4-diol?
The canonical SMILES for 2-chloro-3-methylsulfanylnaphthalene-1,4-diol is CSc1c(Cl)c(O)c2ccccc2c1O.
What is the InChIKey of 2-chloro-3-methylsulfanylnaphthalene-1,4-diol?
The InChIKey is YYJYJAAPRRQUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2S/c1-15-11-8(12)9(13)6-4-2-3-5-7(6)10(11)14/h2-5,13-14H,1H3.
What are the key properties of 2-chloro-3-methylsulfanylnaphthalene-1,4-diol?
2-chloro-3-methylsulfanylnaphthalene-1,4-diol has a molecular weight of 240.71 g/mol, XLogP of 3.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylsulfanylnaphthalene-1,4-diol is sourced from PubChem (CID 163407165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).