2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine

C6H9ClF3NS — CID 142935958

IUPAC2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine
SMILESNCCSC/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C6H9ClF3NS/c7-5(6(8,9)10)1-3-12-4-2-11/h1H,2-4,11H2/b5-1-
InChIKeyHAHQASJAXPGQBB-KTAJNNJTSA-N
MW219.66 g/mol
LogP2.36
Rot. Bonds4

About 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine

2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine (PubChem CID 142935958) has the molecular formula C6H9ClF3NS and a molecular weight of 219.66 g/mol. Its IUPAC name is 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine
PubChem CID142935958
Molecular FormulaC6H9ClF3NS
Molecular Weight219.66 g/mol
Exact Mass219.01
IUPAC Name2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine
SMILESNCCSC/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C6H9ClF3NS/c7-5(6(8,9)10)1-3-12-4-2-11/h1H,2-4,11H2/b5-1-
InChIKeyHAHQASJAXPGQBB-KTAJNNJTSA-N
XLogP2.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.66
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine?
The IUPAC name of 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine (CID 142935958) is 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine.
What is the SMILES notation for 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine?
The canonical SMILES for 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine is NCCSC/C=C(\Cl)C(F)(F)F.
What is the InChIKey of 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine?
The InChIKey is HAHQASJAXPGQBB-KTAJNNJTSA-N. The full InChI is InChI=1S/C6H9ClF3NS/c7-5(6(8,9)10)1-3-12-4-2-11/h1H,2-4,11H2/b5-1-.
What are the key properties of 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine?
2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine has a molecular weight of 219.66 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylethanamine is sourced from PubChem (CID 142935958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).