2-cyano-3-nitrososulfanylbenzoic acid

C8H4N2O3S — CID 89252941

IUPAC2-cyano-3-nitrososulfanylbenzoic acid
SMILESN#Cc1c(SN=O)cccc1C(=O)O
InChIInChI=1S/C8H4N2O3S/c9-4-6-5(8(11)12)2-1-3-7(6)14-10-13/h1-3H,(H,11,12)
InChIKeyLMBMJYIVWIXFRQ-UHFFFAOYSA-N
MW208.20 g/mol
LogP2.03
Rot. Bonds3

About 2-cyano-3-nitrososulfanylbenzoic acid

2-cyano-3-nitrososulfanylbenzoic acid (PubChem CID 89252941) has the molecular formula C8H4N2O3S and a molecular weight of 208.20 g/mol. Its IUPAC name is 2-cyano-3-nitrososulfanylbenzoic acid.

Molecular Properties

Compound Name2-cyano-3-nitrososulfanylbenzoic acid
PubChem CID89252941
Molecular FormulaC8H4N2O3S
Molecular Weight208.20 g/mol
Exact Mass207.99
IUPAC Name2-cyano-3-nitrososulfanylbenzoic acid
SMILESN#Cc1c(SN=O)cccc1C(=O)O
InChIInChI=1S/C8H4N2O3S/c9-4-6-5(8(11)12)2-1-3-7(6)14-10-13/h1-3H,(H,11,12)
InChIKeyLMBMJYIVWIXFRQ-UHFFFAOYSA-N
XLogP2.03
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-propan-2-ylbenzoic acid
CID 123659898
2-(3-chloro-2-cyanophenyl)sulfanylbenzoic acid
CID 60678540
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
3,4-dibromo-2-cyanobenzoic acid
CID 119012767
2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67658902
2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 119024073
2-cyano-3-(trifluoromethyl)benzoic acid;methyl 2-cyano-3-(trifluoromethyl)benzoate
CID 159150897
2-[(2-cyano-4-pyridinyl)sulfanyl]benzoic acid
CID 62926030
3-cyano-2-oxo-1H-pyridine-4-carboxylic acid
CID 82415014
2-(2-carboxyphenyl)sulfanylpropanedioic acid
CID 2305183
3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
CID 131378688
2-cyano-3-(difluoromethyl)-4-iodobenzoic acid
CID 119021306

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-nitrososulfanylbenzoic acid?
The IUPAC name of 2-cyano-3-nitrososulfanylbenzoic acid (CID 89252941) is 2-cyano-3-nitrososulfanylbenzoic acid.
What is the SMILES notation for 2-cyano-3-nitrososulfanylbenzoic acid?
The canonical SMILES for 2-cyano-3-nitrososulfanylbenzoic acid is N#Cc1c(SN=O)cccc1C(=O)O.
What is the InChIKey of 2-cyano-3-nitrososulfanylbenzoic acid?
The InChIKey is LMBMJYIVWIXFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O3S/c9-4-6-5(8(11)12)2-1-3-7(6)14-10-13/h1-3H,(H,11,12).
What are the key properties of 2-cyano-3-nitrososulfanylbenzoic acid?
2-cyano-3-nitrososulfanylbenzoic acid has a molecular weight of 208.20 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-nitrososulfanylbenzoic acid is sourced from PubChem (CID 89252941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).