4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol

C18H15NO3S — CID 88572567

IUPAC4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol
SMILESCOc1cc2c(N=O)cccc2c(-c2ccc(S)cc2)c1OC
InChIInChI=1S/C18H15NO3S/c1-21-16-10-14-13(4-3-5-15(14)19-20)17(18(16)22-2)11-6-8-12(23)9-7-11/h3-10,23H,1-2H3
InChIKeyMGLBKGUWIYFVEK-UHFFFAOYSA-N
MW325.39 g/mol
LogP5.21
Rot. Bonds4

About 4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol

4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol (PubChem CID 88572567) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol.

Molecular Properties

Compound Name4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol
PubChem CID88572567
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol
SMILESCOc1cc2c(N=O)cccc2c(-c2ccc(S)cc2)c1OC
InChIInChI=1S/C18H15NO3S/c1-21-16-10-14-13(4-3-5-15(14)19-20)17(18(16)22-2)11-6-8-12(23)9-7-11/h3-10,23H,1-2H3
InChIKeyMGLBKGUWIYFVEK-UHFFFAOYSA-N
XLogP5.21
TPSA47.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[6,7-dimethoxy-5-(4-phenylphenyl)naphthalen-1-yl]-2-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-imine
CID 91418436
1,2,3-trimethoxy-5-[(Z)-2-(4-methoxy-3-nitrosophenyl)ethenyl]benzene
CID 88896043
1-(2,3-dimethoxynaphthalen-1-yl)-4-[4-[4-[4-[4-[4-(2,3-dimethoxynaphthalen-1-yl)-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalen-1-yl]-2,3-dimethoxynaphthalene
CID 102019300
4-methoxy-1-phenylnaphthalene-2-carbonitrile
CID 24974972
4-methoxy-1-phenylnaphthalene-2-carboxylic acid
CID 12870686
2,3-dimethoxy-9,10-diphenylphenanthrene
CID 86084534
5-(2,6-dimethylphenyl)-2,3-dimethoxybenzaldehyde
CID 82038968
2-methoxybenzene-1,4-dithiol
CID 91874397
1,2,3-trimethoxy-5-[2-phenyl-6-(3,4,5-trimethoxyphenyl)phenyl]benzene
CID 174734654
6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide
CID 58064992
(1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one
CID 88867522
4-nitroso-2-(3,4,5-trimethoxyphenyl)quinazoline
CID 90435743

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol?
The IUPAC name of 4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol (CID 88572567) is 4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol.
What is the SMILES notation for 4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol?
The canonical SMILES for 4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol is COc1cc2c(N=O)cccc2c(-c2ccc(S)cc2)c1OC.
What is the InChIKey of 4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol?
The InChIKey is MGLBKGUWIYFVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-21-16-10-14-13(4-3-5-15(14)19-20)17(18(16)22-2)11-6-8-12(23)9-7-11/h3-10,23H,1-2H3.
What are the key properties of 4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol?
4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol has a molecular weight of 325.39 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol is sourced from PubChem (CID 88572567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).