(Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile

C4H2F3NS2 — CID 101385687

IUPAC(Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile
SMILESN#C/C(S)=C(/S)C(F)(F)F
InChIInChI=1S/C4H2F3NS2/c5-4(6,7)3(10)2(9)1-8/h9-10H/b3-2-
InChIKeyNPTAJBFMORBRKY-IHWYPQMZSA-N
MW185.19 g/mol
LogP2.14
Rot. Bonds

About (Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile

(Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile (PubChem CID 101385687) has the molecular formula C4H2F3NS2 and a molecular weight of 185.19 g/mol. Its IUPAC name is (Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile
PubChem CID101385687
Molecular FormulaC4H2F3NS2
Molecular Weight185.19 g/mol
Exact Mass184.96
IUPAC Name(Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile
SMILESN#C/C(S)=C(/S)C(F)(F)F
InChIInChI=1S/C4H2F3NS2/c5-4(6,7)3(10)2(9)1-8/h9-10H/b3-2-
InChIKeyNPTAJBFMORBRKY-IHWYPQMZSA-N
XLogP2.14
TPSA23.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile?
The IUPAC name of (Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile (CID 101385687) is (Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile.
What is the SMILES notation for (Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile?
The canonical SMILES for (Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile is N#C/C(S)=C(/S)C(F)(F)F.
What is the InChIKey of (Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile?
The InChIKey is NPTAJBFMORBRKY-IHWYPQMZSA-N. The full InChI is InChI=1S/C4H2F3NS2/c5-4(6,7)3(10)2(9)1-8/h9-10H/b3-2-.
What are the key properties of (Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile?
(Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile has a molecular weight of 185.19 g/mol, XLogP of 2.14, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,4-trifluoro-2,3-bis(sulfanyl)but-2-enenitrile is sourced from PubChem (CID 101385687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).