2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol

C10H18FNOS — CID 177190426

IUPAC2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol
SMILESC=C(F)CCNC(=C)CCOCCS
InChIInChI=1S/C10H18FNOS/c1-9(11)3-5-12-10(2)4-6-13-7-8-14/h12,14H,1-8H2
InChIKeyXVJGPAVTYSMHLH-UHFFFAOYSA-N
MW219.32 g/mol
LogP2.30
Rot. Bonds9

About 2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol

2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol (PubChem CID 177190426) has the molecular formula C10H18FNOS and a molecular weight of 219.32 g/mol. Its IUPAC name is 2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol.

Molecular Properties

Compound Name2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol
PubChem CID177190426
Molecular FormulaC10H18FNOS
Molecular Weight219.32 g/mol
Exact Mass219.11
IUPAC Name2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol
SMILESC=C(F)CCNC(=C)CCOCCS
InChIInChI=1S/C10H18FNOS/c1-9(11)3-5-12-10(2)4-6-13-7-8-14/h12,14H,1-8H2
InChIKeyXVJGPAVTYSMHLH-UHFFFAOYSA-N
XLogP2.30
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol?
The IUPAC name of 2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol (CID 177190426) is 2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol.
What is the SMILES notation for 2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol?
The canonical SMILES for 2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol is C=C(F)CCNC(=C)CCOCCS.
What is the InChIKey of 2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol?
The InChIKey is XVJGPAVTYSMHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNOS/c1-9(11)3-5-12-10(2)4-6-13-7-8-14/h12,14H,1-8H2.
What are the key properties of 2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol?
2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol has a molecular weight of 219.32 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorobut-3-enylamino)but-3-enoxy]ethanethiol is sourced from PubChem (CID 177190426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).