4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane

C12H18FNS — CID 145496534

IUPAC4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane
SMILESCC.CC/C=C\c1cc(S)cc(F)c1N
InChIInChI=1S/C10H12FNS.C2H6/c1-2-3-4-7-5-8(13)6-9(11)10(7)12;1-2/h3-6,13H,2,12H2,1H3;1-2H3/b4-3-;
InChIKeyHHLJBGUAMZIEJV-LNKPDPKZSA-N
MW227.35 g/mol
LogP4.15
Rot. Bonds2

About 4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane

4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane (PubChem CID 145496534) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane.

Molecular Properties

Compound Name4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane
PubChem CID145496534
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane
SMILESCC.CC/C=C\c1cc(S)cc(F)c1N
InChIInChI=1S/C10H12FNS.C2H6/c1-2-3-4-7-5-8(13)6-9(11)10(7)12;1-2/h3-6,13H,2,12H2,1H3;1-2H3/b4-3-;
InChIKeyHHLJBGUAMZIEJV-LNKPDPKZSA-N
XLogP4.15
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane?
The IUPAC name of 4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane (CID 145496534) is 4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane.
What is the SMILES notation for 4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane?
The canonical SMILES for 4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane is CC.CC/C=C\c1cc(S)cc(F)c1N.
What is the InChIKey of 4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane?
The InChIKey is HHLJBGUAMZIEJV-LNKPDPKZSA-N. The full InChI is InChI=1S/C10H12FNS.C2H6/c1-2-3-4-7-5-8(13)6-9(11)10(7)12;1-2/h3-6,13H,2,12H2,1H3;1-2H3/b4-3-;.
What are the key properties of 4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane?
4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane has a molecular weight of 227.35 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(Z)-but-1-enyl]-5-fluorobenzenethiol;ethane is sourced from PubChem (CID 145496534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).