4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol

C10H11F2NS — CID 170478364

IUPAC4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol
SMILESNc1cc(C=CCCS)c(F)cc1F
InChIInChI=1S/C10H11F2NS/c11-8-6-9(12)10(13)5-7(8)3-1-2-4-14/h1,3,5-6,14H,2,4,13H2
InChIKeySPOPVCPSYQMAAO-UHFFFAOYSA-N
MW215.27 g/mol
LogP2.88
Rot. Bonds3

About 4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol

4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol (PubChem CID 170478364) has the molecular formula C10H11F2NS and a molecular weight of 215.27 g/mol. Its IUPAC name is 4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol
PubChem CID170478364
Molecular FormulaC10H11F2NS
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol
SMILESNc1cc(C=CCCS)c(F)cc1F
InChIInChI=1S/C10H11F2NS/c11-8-6-9(12)10(13)5-7(8)3-1-2-4-14/h1,3,5-6,14H,2,4,13H2
InChIKeySPOPVCPSYQMAAO-UHFFFAOYSA-N
XLogP2.88
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
CID 170478114
4-(4-amino-2,5-difluorophenyl)but-3-enal
CID 170481917
4-(2,4,5-trifluorophenyl)but-3-en-1-amine
CID 170486760
4-[5-(aminomethyl)-2-fluorophenyl]but-3-ene-1-thiol
CID 170478319
4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol
CID 170478004
3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol
CID 169455146
4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol
CID 170477865
4-(2-amino-3-fluoro-5-nitrophenyl)but-3-ene-1-thiol
CID 170478924
4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478564
4-(4-amino-5-fluoro-2-methylphenyl)but-3-en-1-ol
CID 170476550
4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline
CID 170497500
4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol
CID 170478614

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol (CID 170478364) is 4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol is Nc1cc(C=CCCS)c(F)cc1F.
What is the InChIKey of 4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol?
The InChIKey is SPOPVCPSYQMAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NS/c11-8-6-9(12)10(13)5-7(8)3-1-2-4-14/h1,3,5-6,14H,2,4,13H2.
What are the key properties of 4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol?
4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol has a molecular weight of 215.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).