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

C9H10N2O2S — CID 169455519

IUPAC3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol
SMILESNc1cc(C=CCS)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O2S/c10-8-6-7(2-1-5-14)3-4-9(8)11(12)13/h1-4,6,14H,5,10H2
InChIKeySZXOBXAYJNKZCD-UHFFFAOYSA-N
MW210.26 g/mol
LogP2.12
Rot. Bonds3

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

3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol (PubChem CID 169455519) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol
PubChem CID169455519
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol
SMILESNc1cc(C=CCS)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O2S/c10-8-6-7(2-1-5-14)3-4-9(8)11(12)13/h1-4,6,14H,5,10H2
InChIKeySZXOBXAYJNKZCD-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-(4-amino-3-nitrophenyl)prop-2-ene-1-thiol
CID 169455520
3-(3-amino-4-nitrophenyl)prop-2-enal
CID 169459378
4-(3-chloroprop-1-enyl)-2-nitroaniline
CID 169477663
3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol
CID 169455511
4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol
CID 170478745
5-(bromomethyl)-2-nitroaniline
CID 91281437
3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
CID 169455515
5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776
4-(3-hydroxy-4-nitrophenyl)but-3-enal
CID 170482322
5-(3-chloroprop-1-enyl)-2-nitrophenol
CID 169477764
4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
CID 170478935

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol (CID 169455519) is 3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol is Nc1cc(C=CCS)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol?
The InChIKey is SZXOBXAYJNKZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c10-8-6-7(2-1-5-14)3-4-9(8)11(12)13/h1-4,6,14H,5,10H2.
What are the key properties of 3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol?
3-(3-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-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).