4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol

C11H14N2O2S — CID 170478935

IUPAC4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
SMILESCNc1ccc(C=CCCS)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O2S/c1-12-10-6-5-9(4-2-3-7-16)8-11(10)13(14)15/h2,4-6,8,12,16H,3,7H2,1H3
InChIKeyFFJLDHGVIWRDCR-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.97
Rot. Bonds5

About 4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol

4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol (PubChem CID 170478935) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
PubChem CID170478935
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
SMILESCNc1ccc(C=CCCS)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O2S/c1-12-10-6-5-9(4-2-3-7-16)8-11(10)13(14)15/h2,4-6,8,12,16H,3,7H2,1H3
InChIKeyFFJLDHGVIWRDCR-UHFFFAOYSA-N
XLogP2.97
TPSA55.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.97
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

4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776
4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol
CID 170478745
tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate
CID 169468109
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478942
4-(methylamino)-3-nitrobenzenethiol
CID 91728145
N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide
CID 170486190
4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
CID 170496424
9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate
CID 170492863
2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479257
5-[4-(methylamino)but-1-enyl]-2-nitrophenol
CID 170496213
3-(4-amino-3-nitrophenyl)prop-2-ene-1-thiol
CID 169455520
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol (CID 170478935) is 4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol is CNc1ccc(C=CCCS)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol?
The InChIKey is FFJLDHGVIWRDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-12-10-6-5-9(4-2-3-7-16)8-11(10)13(14)15/h2,4-6,8,12,16H,3,7H2,1H3.
What are the key properties of 4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol?
4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol has a molecular weight of 238.31 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170478935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).