butyl 2,2,2-trifluoro-N-hydroxyethanimidothioate

C6H10F3NOS — CID 71409090

IUPACbutyl 2,2,2-trifluoro-N-hydroxyethanimidothioate
SMILESCCCCSC(=NO)C(F)(F)F
InChIInChI=1S/C6H10F3NOS/c1-2-3-4-12-5(10-11)6(7,8)9/h11H,2-4H2,1H3
InChIKeyBMSOQWFTHSEKSE-UHFFFAOYSA-N
MW201.21 g/mol
LogP2.87
Rot. Bonds3

About butyl 2,2,2-trifluoro-N-hydroxyethanimidothioate

butyl 2,2,2-trifluoro-N-hydroxyethanimidothioate (PubChem CID 71409090) has the molecular formula C6H10F3NOS and a molecular weight of 201.21 g/mol. Its IUPAC name is butyl 2,2,2-trifluoro-N-hydroxyethanimidothioate.

Molecular Properties

Compound Namebutyl 2,2,2-trifluoro-N-hydroxyethanimidothioate
PubChem CID71409090
Molecular FormulaC6H10F3NOS
Molecular Weight201.21 g/mol
Exact Mass201.04
IUPAC Namebutyl 2,2,2-trifluoro-N-hydroxyethanimidothioate
SMILESCCCCSC(=NO)C(F)(F)F
InChIInChI=1S/C6H10F3NOS/c1-2-3-4-12-5(10-11)6(7,8)9/h11H,2-4H2,1H3
InChIKeyBMSOQWFTHSEKSE-UHFFFAOYSA-N
XLogP2.87
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.21
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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S-butyl 2,2-dimethylpropanethioate
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butylsulfanyl(propylsulfanyl)methanone
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1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane
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(Z)-1-butylsulfanyl-1-chloro-2,3,3,4,4,5,5-heptafluoropent-1-ene
CID 102096238
lithium 1-(2-chloro-1-fluoroethenyl)sulfanylbutane
CID 71388065
2-butylsulfanylcarbothioylsulfanyl-2-methylpropanenitrile
CID 58338919
CID 159121999
CID 159121999
pentane;2,2,2-trifluoroacetic acid
CID 161039566

Frequently Asked Questions

What is the IUPAC name of butyl 2,2,2-trifluoro-N-hydroxyethanimidothioate?
The IUPAC name of butyl 2,2,2-trifluoro-N-hydroxyethanimidothioate (CID 71409090) is butyl 2,2,2-trifluoro-N-hydroxyethanimidothioate.
What is the SMILES notation for butyl 2,2,2-trifluoro-N-hydroxyethanimidothioate?
The canonical SMILES for butyl 2,2,2-trifluoro-N-hydroxyethanimidothioate is CCCCSC(=NO)C(F)(F)F.
What is the InChIKey of butyl 2,2,2-trifluoro-N-hydroxyethanimidothioate?
The InChIKey is BMSOQWFTHSEKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NOS/c1-2-3-4-12-5(10-11)6(7,8)9/h11H,2-4H2,1H3.
What are the key properties of butyl 2,2,2-trifluoro-N-hydroxyethanimidothioate?
butyl 2,2,2-trifluoro-N-hydroxyethanimidothioate has a molecular weight of 201.21 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2,2-trifluoro-N-hydroxyethanimidothioate is sourced from PubChem (CID 71409090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).