3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine

C7H11ClF3NS — CID 58684998

IUPAC3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine
SMILESNCCCSC/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C7H11ClF3NS/c8-6(7(9,10)11)2-5-13-4-1-3-12/h2H,1,3-5,12H2/b6-2-
InChIKeyKIDPQKLANUWICP-KXFIGUGUSA-N
MW233.69 g/mol
LogP2.75
Rot. Bonds5

About 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine

3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine (PubChem CID 58684998) has the molecular formula C7H11ClF3NS and a molecular weight of 233.69 g/mol. Its IUPAC name is 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine.

Molecular Properties

Compound Name3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine
PubChem CID58684998
Molecular FormulaC7H11ClF3NS
Molecular Weight233.69 g/mol
Exact Mass233.03
IUPAC Name3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine
SMILESNCCCSC/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C7H11ClF3NS/c8-6(7(9,10)11)2-5-13-4-1-3-12/h2H,1,3-5,12H2/b6-2-
InChIKeyKIDPQKLANUWICP-KXFIGUGUSA-N
XLogP2.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 52.75
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 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine?
The IUPAC name of 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine (CID 58684998) is 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine.
What is the SMILES notation for 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine?
The canonical SMILES for 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine is NCCCSC/C=C(\Cl)C(F)(F)F.
What is the InChIKey of 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine?
The InChIKey is KIDPQKLANUWICP-KXFIGUGUSA-N. The full InChI is InChI=1S/C7H11ClF3NS/c8-6(7(9,10)11)2-5-13-4-1-3-12/h2H,1,3-5,12H2/b6-2-.
What are the key properties of 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine?
3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine has a molecular weight of 233.69 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-chloro-4,4,4-trifluorobut-2-enyl]sulfanylpropan-1-amine is sourced from PubChem (CID 58684998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).