(Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid

C6H6N2O4S — CID 175772401

IUPAC(Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid
SMILESCS/C(C[N+](=O)[O-])=C(/C#N)C(=O)O
InChIInChI=1S/C6H6N2O4S/c1-13-5(3-8(11)12)4(2-7)6(9)10/h3H2,1H3,(H,9,10)/b5-4-
InChIKeyNSLBKSLEACFWRH-PLNGDYQASA-N
MW202.19 g/mol
LogP0.49
Rot. Bonds4

About (Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid

(Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid (PubChem CID 175772401) has the molecular formula C6H6N2O4S and a molecular weight of 202.19 g/mol. Its IUPAC name is (Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid
PubChem CID175772401
Molecular FormulaC6H6N2O4S
Molecular Weight202.19 g/mol
Exact Mass202.00
IUPAC Name(Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid
SMILESCS/C(C[N+](=O)[O-])=C(/C#N)C(=O)O
InChIInChI=1S/C6H6N2O4S/c1-13-5(3-8(11)12)4(2-7)6(9)10/h3H2,1H3,(H,9,10)/b5-4-
InChIKeyNSLBKSLEACFWRH-PLNGDYQASA-N
XLogP0.49
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-methylsulfanylbut-2-enoic acid
CID 154271821
2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid
CID 174464302
2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid
CID 172763710
2,3-dicyanobut-2-enoic acid
CID 172783175
(E)-2-cyano-3-ethylhex-2-enoic acid
CID 130430300
methyl (1E)-N-amino-2-nitroethanimidothioate
CID 134868839
methyl N-ethyl-2-nitroethanimidothioate
CID 54531146
(2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile
CID 2777066
iron;2-nitroacetate;diacetate
CID 173438416
methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
CID 5177083
(NE)-N-(1-nitropentan-2-ylidene)hydroxylamine
CID 88790874
2-nitroacetyl fluoride
CID 22614011

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid (CID 175772401) is (Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid is CS/C(C[N+](=O)[O-])=C(/C#N)C(=O)O.
What is the InChIKey of (Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid?
The InChIKey is NSLBKSLEACFWRH-PLNGDYQASA-N. The full InChI is InChI=1S/C6H6N2O4S/c1-13-5(3-8(11)12)4(2-7)6(9)10/h3H2,1H3,(H,9,10)/b5-4-.
What are the key properties of (Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid?
(Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid has a molecular weight of 202.19 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-methylsulfanyl-4-nitrobut-2-enoic acid is sourced from PubChem (CID 175772401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).