4-butyl-1-(trifluoromethyl)thiopyran

C10H13F3S — CID 57052384

IUPAC4-butyl-1-(trifluoromethyl)thiopyran
SMILESCCCCC1=CC=S(C(F)(F)F)C=C1
InChIInChI=1S/C10H13F3S/c1-2-3-4-9-5-7-14(8-6-9)10(11,12)13/h5-8H,2-4H2,1H3
InChIKeyVNRACZKONRGMBY-UHFFFAOYSA-N
MW222.28 g/mol
LogP4.22
Rot. Bonds3

About 4-butyl-1-(trifluoromethyl)thiopyran

4-butyl-1-(trifluoromethyl)thiopyran (PubChem CID 57052384) has the molecular formula C10H13F3S and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-butyl-1-(trifluoromethyl)thiopyran.

Molecular Properties

Compound Name4-butyl-1-(trifluoromethyl)thiopyran
PubChem CID57052384
Molecular FormulaC10H13F3S
Molecular Weight222.28 g/mol
Exact Mass222.07
IUPAC Name4-butyl-1-(trifluoromethyl)thiopyran
SMILESCCCCC1=CC=S(C(F)(F)F)C=C1
InChIInChI=1S/C10H13F3S/c1-2-3-4-9-5-7-14(8-6-9)10(11,12)13/h5-8H,2-4H2,1H3
InChIKeyVNRACZKONRGMBY-UHFFFAOYSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
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2-butyl-5-methylcyclopenta-1,3-diene;difluorozirconium
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2-butyl-5-methylcyclopenta-1,3-diene;hafnium
CID 174884437
2-butyl-5-methylcyclopenta-1,3-diene;zirconium
CID 174290613
CID 134888814
CID 134888814
5-methyl-2-nonylcyclopenta-1,3-diene
CID 101132027
5-methyl-2-tetradecylcyclopenta-1,3-diene
CID 90487597
3-butyl-1-propyl-1H-pyrrol-1-ium fluoride
CID 171615491
1-heptyl-5-methylcyclohexadeca-1,3,5,7,9,11,13,15-octaene
CID 123636204

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(trifluoromethyl)thiopyran?
The IUPAC name of 4-butyl-1-(trifluoromethyl)thiopyran (CID 57052384) is 4-butyl-1-(trifluoromethyl)thiopyran.
What is the SMILES notation for 4-butyl-1-(trifluoromethyl)thiopyran?
The canonical SMILES for 4-butyl-1-(trifluoromethyl)thiopyran is CCCCC1=CC=S(C(F)(F)F)C=C1.
What is the InChIKey of 4-butyl-1-(trifluoromethyl)thiopyran?
The InChIKey is VNRACZKONRGMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3S/c1-2-3-4-9-5-7-14(8-6-9)10(11,12)13/h5-8H,2-4H2,1H3.
What are the key properties of 4-butyl-1-(trifluoromethyl)thiopyran?
4-butyl-1-(trifluoromethyl)thiopyran has a molecular weight of 222.28 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(trifluoromethyl)thiopyran is sourced from PubChem (CID 57052384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).