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

C6H9ClF3NOS — CID 58684409

IUPAC2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylethanamine
SMILESNCCS(=O)C/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C6H9ClF3NOS/c7-5(6(8,9)10)1-3-13(12)4-2-11/h1H,2-4,11H2/b5-1-
InChIKeySAAVIMPSRFYILT-KTAJNNJTSA-N
MW235.66 g/mol
LogP1.38
Rot. Bonds4

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

2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylethanamine (PubChem CID 58684409) has the molecular formula C6H9ClF3NOS and a molecular weight of 235.66 g/mol. Its IUPAC name is 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylethanamine.

Molecular Properties

Compound Name2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylethanamine
PubChem CID58684409
Molecular FormulaC6H9ClF3NOS
Molecular Weight235.66 g/mol
Exact Mass235.00
IUPAC Name2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylethanamine
SMILESNCCS(=O)C/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C6H9ClF3NOS/c7-5(6(8,9)10)1-3-13(12)4-2-11/h1H,2-4,11H2/b5-1-
InChIKeySAAVIMPSRFYILT-KTAJNNJTSA-N
XLogP1.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.66
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylethanamine?
The IUPAC name of 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylethanamine (CID 58684409) is 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylethanamine.
What is the SMILES notation for 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylethanamine?
The canonical SMILES for 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylethanamine is NCCS(=O)C/C=C(\Cl)C(F)(F)F.
What is the InChIKey of 2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylethanamine?
The InChIKey is SAAVIMPSRFYILT-KTAJNNJTSA-N. The full InChI is InChI=1S/C6H9ClF3NOS/c7-5(6(8,9)10)1-3-13(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]sulfinylethanamine?
2-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfinylethanamine has a molecular weight of 235.66 g/mol, XLogP of 1.38, 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]sulfinylethanamine is sourced from PubChem (CID 58684409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).