2-chloro-6-methoxy-3-nitrobenzenethiol

C7H6ClNO3S — CID 170559954

IUPAC2-chloro-6-methoxy-3-nitrobenzenethiol
SMILESCOc1ccc([N+](=O)[O-])c(Cl)c1S
InChIInChI=1S/C7H6ClNO3S/c1-12-5-3-2-4(9(10)11)6(8)7(5)13/h2-3,13H,1H3
InChIKeyDJKKMIVIUFLVED-UHFFFAOYSA-N
MW219.65 g/mol
LogP2.55
Rot. Bonds2

About 2-chloro-6-methoxy-3-nitrobenzenethiol

2-chloro-6-methoxy-3-nitrobenzenethiol (PubChem CID 170559954) has the molecular formula C7H6ClNO3S and a molecular weight of 219.65 g/mol. Its IUPAC name is 2-chloro-6-methoxy-3-nitrobenzenethiol.

Molecular Properties

Compound Name2-chloro-6-methoxy-3-nitrobenzenethiol
PubChem CID170559954
Molecular FormulaC7H6ClNO3S
Molecular Weight219.65 g/mol
Exact Mass218.98
IUPAC Name2-chloro-6-methoxy-3-nitrobenzenethiol
SMILESCOc1ccc([N+](=O)[O-])c(Cl)c1S
InChIInChI=1S/C7H6ClNO3S/c1-12-5-3-2-4(9(10)11)6(8)7(5)13/h2-3,13H,1H3
InChIKeyDJKKMIVIUFLVED-UHFFFAOYSA-N
XLogP2.55
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.65
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-methoxy-3-nitrobenzenethiol
CID 171008206
3-methoxy-6-nitro-2-sulfanylbenzonitrile
CID 171028118
2-(2-chloro-6-methoxy-3-nitrophenyl)acetonitrile
CID 171002729
1,3-dichloro-4-methoxy-2-nitrobenzene
CID 20513886
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
2-chloro-3-methoxy-1-methyl-4-nitrobenzene
CID 119002827
6-methoxy-2-methyl-3-nitrophenol
CID 10058181
3-bromo-1-methoxy-2-methyl-4-nitrobenzene
CID 53416656
4-chloro-5-methoxy-8-nitroquinoline
CID 19592414
1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene
CID 91056227
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
4-methoxy-N-methyl-3-nitroaniline
CID 4183507

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxy-3-nitrobenzenethiol?
The IUPAC name of 2-chloro-6-methoxy-3-nitrobenzenethiol (CID 170559954) is 2-chloro-6-methoxy-3-nitrobenzenethiol.
What is the SMILES notation for 2-chloro-6-methoxy-3-nitrobenzenethiol?
The canonical SMILES for 2-chloro-6-methoxy-3-nitrobenzenethiol is COc1ccc([N+](=O)[O-])c(Cl)c1S.
What is the InChIKey of 2-chloro-6-methoxy-3-nitrobenzenethiol?
The InChIKey is DJKKMIVIUFLVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO3S/c1-12-5-3-2-4(9(10)11)6(8)7(5)13/h2-3,13H,1H3.
What are the key properties of 2-chloro-6-methoxy-3-nitrobenzenethiol?
2-chloro-6-methoxy-3-nitrobenzenethiol has a molecular weight of 219.65 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxy-3-nitrobenzenethiol is sourced from PubChem (CID 170559954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).