2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile

C17H14F3NOS2 — CID 146396077

IUPAC2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile
SMILESCCCCSc1cc(-c2cccs2)c(C(=O)C(F)(F)F)cc1C#N
InChIInChI=1S/C17H14F3NOS2/c1-2-3-6-24-15-9-12(14-5-4-7-23-14)13(8-11(15)10-21)16(22)17(18,19)20/h4-5,7-9H,2-3,6H2,1H3
InChIKeyJBLYDAZFBQBCSC-UHFFFAOYSA-N
MW369.43 g/mol
LogP5.92
Rot. Bonds6

About 2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile

2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile (PubChem CID 146396077) has the molecular formula C17H14F3NOS2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile.

Molecular Properties

Compound Name2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile
PubChem CID146396077
Molecular FormulaC17H14F3NOS2
Molecular Weight369.43 g/mol
Exact Mass369.05
IUPAC Name2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile
SMILESCCCCSc1cc(-c2cccs2)c(C(=O)C(F)(F)F)cc1C#N
InChIInChI=1S/C17H14F3NOS2/c1-2-3-6-24-15-9-12(14-5-4-7-23-14)13(8-11(15)10-21)16(22)17(18,19)20/h4-5,7-9H,2-3,6H2,1H3
InChIKeyJBLYDAZFBQBCSC-UHFFFAOYSA-N
XLogP5.92
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.43
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dithiophen-2-ylbenzene-1,4-dicarbonitrile
CID 3632903
4,5-bis(heptylsulfanyl)benzene-1,2-dicarbonitrile
CID 50901663
2-butyl-3-oxo-6-thiophen-2-ylpyridazine-4-carbonitrile
CID 82447208
4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid
CID 150011049
N-[3-(2-cyanophenyl)sulfanylpropyl]-2,2,2-trifluoroacetamide
CID 71914381
2-[[3-cyano-4-thiophen-2-yl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
CID 627201
ethyl (2R)-2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoate
CID 690947
6,7-bis(dodecylsulfanyl)naphthalene-2,3-dicarbonitrile
CID 14914662
5-chloro-2-pentylsulfanylbenzonitrile
CID 107749272
3-butanoyl-1-hydroxy-2-thiophen-2-ylindole-5,6-dicarbonitrile
CID 142770743
N-butan-2-yl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 43032379
2-(3-butylsulfanylthiophen-2-yl)-5-[5-(3-butylsulfanylthiophen-2-yl)thiophen-2-yl]thiophene
CID 10505776

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile?
The IUPAC name of 2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile (CID 146396077) is 2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile.
What is the SMILES notation for 2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile?
The canonical SMILES for 2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile is CCCCSc1cc(-c2cccs2)c(C(=O)C(F)(F)F)cc1C#N.
What is the InChIKey of 2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile?
The InChIKey is JBLYDAZFBQBCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NOS2/c1-2-3-6-24-15-9-12(14-5-4-7-23-14)13(8-11(15)10-21)16(22)17(18,19)20/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile?
2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile has a molecular weight of 369.43 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)benzonitrile is sourced from PubChem (CID 146396077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).