4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol

C10H10FNO2S — CID 170478745

IUPAC4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol
SMILESO=[N+]([O-])c1cc(C=CCCS)ccc1F
InChIInChI=1S/C10H10FNO2S/c11-9-5-4-8(3-1-2-6-15)7-10(9)12(13)14/h1,3-5,7,15H,2,6H2
InChIKeyFMVYJQDEGDFQAC-UHFFFAOYSA-N
MW227.26 g/mol
LogP3.07
Rot. Bonds4

About 4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol

4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol (PubChem CID 170478745) has the molecular formula C10H10FNO2S and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol
PubChem CID170478745
Molecular FormulaC10H10FNO2S
Molecular Weight227.26 g/mol
Exact Mass227.04
IUPAC Name4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol
SMILESO=[N+]([O-])c1cc(C=CCCS)ccc1F
InChIInChI=1S/C10H10FNO2S/c11-9-5-4-8(3-1-2-6-15)7-10(9)12(13)14/h1,3-5,7,15H,2,6H2
InChIKeyFMVYJQDEGDFQAC-UHFFFAOYSA-N
XLogP3.07
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
CID 170478935
1-fluoro-2-nitro-4-[(E)-2-nitroethenyl]benzene
CID 79015854
3-(4-amino-3-nitrophenyl)prop-2-ene-1-thiol
CID 169455520
3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol
CID 169455519
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478942
1-(4-fluoro-3-nitrophenyl)-N-methylmethanimine
CID 13349118
4-(3-fluoro-2-nitrophenyl)but-3-ene-1-thiol
CID 170478743
2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479257
4-(4-chlorobut-1-enyl)-2-nitrophenol
CID 170499602
5-chloro-1-[3-(4-fluoro-3-nitrophenyl)prop-2-enylsulfonyl]indole
CID 174560989
ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate
CID 170479152

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol (CID 170478745) is 4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol is O=[N+]([O-])c1cc(C=CCCS)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol?
The InChIKey is FMVYJQDEGDFQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2S/c11-9-5-4-8(3-1-2-6-15)7-10(9)12(13)14/h1,3-5,7,15H,2,6H2.
What are the key properties of 4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol?
4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol has a molecular weight of 227.26 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-nitrophenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).