3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol

C9H10N2O2S — CID 169455511

IUPAC3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol
SMILESNc1cc([N+](=O)[O-])ccc1C=CCS
InChIInChI=1S/C9H10N2O2S/c10-9-6-8(11(12)13)4-3-7(9)2-1-5-14/h1-4,6,14H,5,10H2
InChIKeyIXIMLLRWOZXUEQ-UHFFFAOYSA-N
MW210.26 g/mol
LogP2.12
Rot. Bonds3

About 3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol

3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol (PubChem CID 169455511) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol
PubChem CID169455511
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol
SMILESNc1cc([N+](=O)[O-])ccc1C=CCS
InChIInChI=1S/C9H10N2O2S/c10-9-6-8(11(12)13)4-3-7(9)2-1-5-14/h1-4,6,14H,5,10H2
InChIKeyIXIMLLRWOZXUEQ-UHFFFAOYSA-N
XLogP2.12
TPSA69.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

3-(2-amino-4-nitrophenyl)prop-2-en-1-ol
CID 169453618
5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid
CID 169456045
2-(3-aminoprop-1-enyl)-4-nitroaniline
CID 169463865
3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol
CID 169455971
3-(4-amino-3-nitrophenyl)prop-2-ene-1-thiol
CID 169455520
3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol
CID 169455519
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
CID 170796488
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol
CID 2749348
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate
CID 170492608
bis((2-amino-4-nitrophenyl)azanium) dichloride
CID 139061859

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol (CID 169455511) is 3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol is Nc1cc([N+](=O)[O-])ccc1C=CCS.
What is the InChIKey of 3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol?
The InChIKey is IXIMLLRWOZXUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c10-9-6-8(11(12)13)4-3-7(9)2-1-5-14/h1-4,6,14H,5,10H2.
What are the key properties of 3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol?
3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol has a molecular weight of 210.26 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).