2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate

C6H10N4O4S2 — CID 135723033

IUPAC2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate
SMILESO/N=C/C(=N\O)SCCSC(/C=N/O)=N/O
InChIInChI=1S/C6H10N4O4S2/c11-7-3-5(9-13)15-1-2-16-6(10-14)4-8-12/h3-4,11-14H,1-2H2/b7-3+,8-4+,9-5+,10-6+
InChIKeyVSORVPDDIXGDTR-JMFUVXGRSA-N
MW266.30 g/mol
LogP0.95
Rot. Bonds5

About 2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate

2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate (PubChem CID 135723033) has the molecular formula C6H10N4O4S2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate.

Molecular Properties

Compound Name2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate
PubChem CID135723033
Molecular FormulaC6H10N4O4S2
Molecular Weight266.30 g/mol
Exact Mass266.01
IUPAC Name2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate
SMILESO/N=C/C(=N\O)SCCSC(/C=N/O)=N/O
InChIInChI=1S/C6H10N4O4S2/c11-7-3-5(9-13)15-1-2-16-6(10-14)4-8-12/h3-4,11-14H,1-2H2/b7-3+,8-4+,9-5+,10-6+
InChIKeyVSORVPDDIXGDTR-JMFUVXGRSA-N
XLogP0.95
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-hydroxy-C-(hydroxyiminomethyl)carbonimidoyl]sulfanylethyl N-hydroxy-2-hydroxyiminoethanimidothioate
CID 135487958
butyl N-butylsulfanyloxy-2-hydroxyiminoethanimidothioate
CID 173164239
(NE)-N-[(1Z)-1-hydroxyiminopropan-2-ylidene]hydroxylamine
CID 135538356
N-(1-hydroxyiminopropan-2-ylidene)hydroxylamine;nickel
CID 161461506
(NE)-N-[2-[3-[[(1E)-1-hydroxyiminopropan-2-ylidene]amino]propylimino]propylidene]hydroxylamine
CID 177464159
N-(1-hydroxyimino-3-methylbutan-2-ylidene)hydroxylamine
CID 137185576
(NE)-N-(3-methylsulfanylpropylidene)hydroxylamine
CID 15926133
N-(1-hydroxyiminooctan-2-ylidene)hydroxylamine
CID 141296672
(2Z)-2-hydroxyiminoacetyl chloride
CID 175180486
(2E)-2-hydroxyiminoacetyl iodide
CID 88576223
(1Z,2E)-N-hydroxy-2-hydroxyiminoethanimidoyl chloride;2,2,2-trichloroethane-1,1-diol
CID 172960886
(NE)-N-[(E)-2-ethylhex-2-enylidene]hydroxylamine
CID 5357072

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate?
The IUPAC name of 2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate (CID 135723033) is 2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate.
What is the SMILES notation for 2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate?
The canonical SMILES for 2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate is O/N=C/C(=N\O)SCCSC(/C=N/O)=N/O.
What is the InChIKey of 2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate?
The InChIKey is VSORVPDDIXGDTR-JMFUVXGRSA-N. The full InChI is InChI=1S/C6H10N4O4S2/c11-7-3-5(9-13)15-1-2-16-6(10-14)4-8-12/h3-4,11-14H,1-2H2/b7-3+,8-4+,9-5+,10-6+.
What are the key properties of 2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate?
2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate has a molecular weight of 266.30 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-hydroxy-C-[(E)-hydroxyiminomethyl]carbonimidoyl]sulfanylethyl (1E,2E)-N-hydroxy-2-hydroxyiminoethanimidothioate is sourced from PubChem (CID 135723033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).