2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile

C10H6Cl3NS — CID 13469782

IUPAC2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile
SMILESC=C(C#N)CSc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H6Cl3NS/c1-6(4-14)5-15-10-3-8(12)7(11)2-9(10)13/h2-3H,1,5H2
InChIKeyFFVFFJSFUCKNRD-UHFFFAOYSA-N
MW278.59 g/mol
LogP4.82
Rot. Bonds3

About 2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile

2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile (PubChem CID 13469782) has the molecular formula C10H6Cl3NS and a molecular weight of 278.59 g/mol. Its IUPAC name is 2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile
PubChem CID13469782
Molecular FormulaC10H6Cl3NS
Molecular Weight278.59 g/mol
Exact Mass276.93
IUPAC Name2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile
SMILESC=C(C#N)CSc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H6Cl3NS/c1-6(4-14)5-15-10-3-8(12)7(11)2-9(10)13/h2-3H,1,5H2
InChIKeyFFVFFJSFUCKNRD-UHFFFAOYSA-N
XLogP4.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.59
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile?
The IUPAC name of 2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile (CID 13469782) is 2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile.
What is the SMILES notation for 2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile?
The canonical SMILES for 2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile is C=C(C#N)CSc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile?
The InChIKey is FFVFFJSFUCKNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3NS/c1-6(4-14)5-15-10-3-8(12)7(11)2-9(10)13/h2-3H,1,5H2.
What are the key properties of 2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile?
2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile has a molecular weight of 278.59 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,5-trichlorophenyl)sulfanylmethyl]prop-2-enenitrile is sourced from PubChem (CID 13469782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).