6-butyl-4-(trifluoromethyl)-2H-thiopyran

C10H13F3S — CID 22712813

IUPAC6-butyl-4-(trifluoromethyl)-2H-thiopyran
SMILESCCCCC1=CC(C(F)(F)F)=CCS1
InChIInChI=1S/C10H13F3S/c1-2-3-4-9-7-8(5-6-14-9)10(11,12)13/h5,7H,2-4,6H2,1H3
InChIKeyJUHIPIPGNFVVSF-UHFFFAOYSA-N
MW222.27 g/mol
LogP4.30
Rot. Bonds3

About 6-butyl-4-(trifluoromethyl)-2H-thiopyran

6-butyl-4-(trifluoromethyl)-2H-thiopyran (PubChem CID 22712813) has the molecular formula C10H13F3S and a molecular weight of 222.27 g/mol. Its IUPAC name is 6-butyl-4-(trifluoromethyl)-2H-thiopyran.

Molecular Properties

Compound Name6-butyl-4-(trifluoromethyl)-2H-thiopyran
PubChem CID22712813
Molecular FormulaC10H13F3S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name6-butyl-4-(trifluoromethyl)-2H-thiopyran
SMILESCCCCC1=CC(C(F)(F)F)=CCS1
InChIInChI=1S/C10H13F3S/c1-2-3-4-9-7-8(5-6-14-9)10(11,12)13/h5,7H,2-4,6H2,1H3
InChIKeyJUHIPIPGNFVVSF-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-(trifluoromethyl)-2H-thiopyran?
The IUPAC name of 6-butyl-4-(trifluoromethyl)-2H-thiopyran (CID 22712813) is 6-butyl-4-(trifluoromethyl)-2H-thiopyran.
What is the SMILES notation for 6-butyl-4-(trifluoromethyl)-2H-thiopyran?
The canonical SMILES for 6-butyl-4-(trifluoromethyl)-2H-thiopyran is CCCCC1=CC(C(F)(F)F)=CCS1.
What is the InChIKey of 6-butyl-4-(trifluoromethyl)-2H-thiopyran?
The InChIKey is JUHIPIPGNFVVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3S/c1-2-3-4-9-7-8(5-6-14-9)10(11,12)13/h5,7H,2-4,6H2,1H3.
What are the key properties of 6-butyl-4-(trifluoromethyl)-2H-thiopyran?
6-butyl-4-(trifluoromethyl)-2H-thiopyran has a molecular weight of 222.27 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-(trifluoromethyl)-2H-thiopyran is sourced from PubChem (CID 22712813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).