1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol

C11H13F3OS — CID 63902283

IUPAC1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol
SMILESCc1ccccc1CSCC(O)C(F)(F)F
InChIInChI=1S/C11H13F3OS/c1-8-4-2-3-5-9(8)6-16-7-10(15)11(12,13)14/h2-5,10,15H,6-7H2,1H3
InChIKeyXHLXFNIKWIFHBA-UHFFFAOYSA-N
MW250.28 g/mol
LogP3.15
Rot. Bonds4

About 1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol

1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol (PubChem CID 63902283) has the molecular formula C11H13F3OS and a molecular weight of 250.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol
PubChem CID63902283
Molecular FormulaC11H13F3OS
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol
SMILESCc1ccccc1CSCC(O)C(F)(F)F
InChIInChI=1S/C11H13F3OS/c1-8-4-2-3-5-9(8)6-16-7-10(15)11(12,13)14/h2-5,10,15H,6-7H2,1H3
InChIKeyXHLXFNIKWIFHBA-UHFFFAOYSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-[(2-methylphenyl)methylsulfanylmethyl]propan-1-amine
CID 103371676
1-methoxy-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol
CID 63928381
2,3-dimethyl-1-[(2-methylphenyl)methylsulfanyl]butan-2-ol
CID 114447547
2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 79630032
methyl (3R)-3-hydroxy-4-[(2-methylphenyl)methylsulfanyl]butanoate
CID 111753417
(2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol
CID 99832805
1-methoxy-N-methyl-3-[(2-methylphenyl)methylsulfanyl]propan-2-amine
CID 107511414
1-(2,5-dimethylphenyl)-2-[(2-methylphenyl)methylsulfanyl]ethanamine
CID 64634409
methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 79630033
2-[(2-methylphenyl)methylsulfanylmethyl]aniline
CID 62055179
4-[(2-methylphenyl)methylsulfanylmethyl]phenol
CID 18959071
2-methyl-6-(2-methylpropylsulfanylmethyl)phenol
CID 141259421

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol (CID 63902283) is 1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol is Cc1ccccc1CSCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol?
The InChIKey is XHLXFNIKWIFHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3OS/c1-8-4-2-3-5-9(8)6-16-7-10(15)11(12,13)14/h2-5,10,15H,6-7H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol?
1,1,1-trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-ol has a molecular weight of 250.28 g/mol, XLogP of 3.15, 4 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-[(2-methylphenyl)methylsulfanyl]propan-2-ol is sourced from PubChem (CID 63902283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).