(1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol

C8H10N2O2S — CID 90464373

IUPAC(1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol
SMILESC/C(S)=C1\C=C([N+](=O)[O-])C=CC1N
InChIInChI=1S/C8H10N2O2S/c1-5(13)7-4-6(10(11)12)2-3-8(7)9/h2-4,8,13H,9H2,1H3/b7-5-
InChIKeyZDHFEGSBTSYBTJ-ALCCZGGFSA-N
MW198.25 g/mol
LogP1.25
Rot. Bonds1

About (1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol

(1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol (PubChem CID 90464373) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is (1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol.

Molecular Properties

Compound Name(1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol
PubChem CID90464373
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name(1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol
SMILESC/C(S)=C1\C=C([N+](=O)[O-])C=CC1N
InChIInChI=1S/C8H10N2O2S/c1-5(13)7-4-6(10(11)12)2-3-8(7)9/h2-4,8,13H,9H2,1H3/b7-5-
InChIKeyZDHFEGSBTSYBTJ-ALCCZGGFSA-N
XLogP1.25
TPSA69.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
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

6-nitro-3aH-benzotriazole
CID 53400542
6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile
CID 151504306
7-nitro-4aH-quinolin-2-one
CID 74029554
2-nitro-5-propylcyclohexa-1,3-diene
CID 89219086
2-chloro-5-nitro-1-propan-2-yl-2H-pyridine
CID 141406580
3-nitrocyclohepta-2,4,6-triene-1,2-diamine
CID 143416532
4-amino-2-[(6Z)-6-hydroxyimino-4-nitrocyclohexa-2,4-dien-1-yl]-3-oxido-2,5-dihydro-1H-imidazol-3-ium-5-ol
CID 174545739
6-methyl-3-nitrocyclohexa-1,3-dien-1-amine
CID 88976723
5-nitro-2-propan-2-yl-1H-pyridine-2,3-diamine
CID 162519842
(3aR,7aR)-6-nitro-1,2,3a,7a-tetrahydroindazol-3-one
CID 124848141
2-bromo-1-hydroxy-6-methyl-4-nitro-2H-pyridine
CID 144511648
1-methyl-3-nitrocyclopenta-1,3-diene
CID 59035933

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol?
The IUPAC name of (1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol (CID 90464373) is (1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol.
What is the SMILES notation for (1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol?
The canonical SMILES for (1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol is C/C(S)=C1\C=C([N+](=O)[O-])C=CC1N.
What is the InChIKey of (1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol?
The InChIKey is ZDHFEGSBTSYBTJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-5(13)7-4-6(10(11)12)2-3-8(7)9/h2-4,8,13H,9H2,1H3/b7-5-.
What are the key properties of (1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol?
(1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol has a molecular weight of 198.25 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol is sourced from PubChem (CID 90464373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).