3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol

C12H13F3OS — CID 69455245

IUPAC3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol
SMILESOC(CC1CCSc2ccccc21)C(F)(F)F
InChIInChI=1S/C12H13F3OS/c13-12(14,15)11(16)7-8-5-6-17-10-4-2-1-3-9(8)10/h1-4,8,11,16H,5-7H2
InChIKeyYMSZSUONLNMFFV-UHFFFAOYSA-N
MW262.30 g/mol
LogP3.58
Rot. Bonds2

About 3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol

3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 69455245) has the molecular formula C12H13F3OS and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID69455245
Molecular FormulaC12H13F3OS
Molecular Weight262.30 g/mol
Exact Mass262.06
IUPAC Name3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol
SMILESOC(CC1CCSc2ccccc21)C(F)(F)F
InChIInChI=1S/C12H13F3OS/c13-12(14,15)11(16)7-8-5-6-17-10-4-2-1-3-9(8)10/h1-4,8,11,16H,5-7H2
InChIKeyYMSZSUONLNMFFV-UHFFFAOYSA-N
XLogP3.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol (CID 69455245) is 3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol is OC(CC1CCSc2ccccc21)C(F)(F)F.
What is the InChIKey of 3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is YMSZSUONLNMFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3OS/c13-12(14,15)11(16)7-8-5-6-17-10-4-2-1-3-9(8)10/h1-4,8,11,16H,5-7H2.
What are the key properties of 3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol?
3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 262.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-thiochromen-4-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 69455245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).