1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol

C13H15F3OS — CID 69457636

IUPAC1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol
SMILESCC1(CC(O)C(F)(F)F)CCSc2ccccc21
InChIInChI=1S/C13H15F3OS/c1-12(8-11(17)13(14,15)16)6-7-18-10-5-3-2-4-9(10)12/h2-5,11,17H,6-8H2,1H3
InChIKeyPZTXGXHHMFDBRQ-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.75
Rot. Bonds2

About 1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol

1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol (PubChem CID 69457636) has the molecular formula C13H15F3OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol
PubChem CID69457636
Molecular FormulaC13H15F3OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol
SMILESCC1(CC(O)C(F)(F)F)CCSc2ccccc21
InChIInChI=1S/C13H15F3OS/c1-12(8-11(17)13(14,15)16)6-7-18-10-5-3-2-4-9(10)12/h2-5,11,17H,6-8H2,1H3
InChIKeyPZTXGXHHMFDBRQ-UHFFFAOYSA-N
XLogP3.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol (CID 69457636) is 1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol is CC1(CC(O)C(F)(F)F)CCSc2ccccc21.
What is the InChIKey of 1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol?
The InChIKey is PZTXGXHHMFDBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3OS/c1-12(8-11(17)13(14,15)16)6-7-18-10-5-3-2-4-9(10)12/h2-5,11,17H,6-8H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol?
1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol has a molecular weight of 276.32 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(4-methyl-2,3-dihydrothiochromen-4-yl)propan-2-ol is sourced from PubChem (CID 69457636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).