(3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol

C12H15F3OS — CID 10563566

IUPAC(3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol
SMILESCc1ccc(SC[C@H](CCO)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3OS/c1-9-2-4-11(5-3-9)17-8-10(6-7-16)12(13,14)15/h2-5,10,16H,6-8H2,1H3/t10-/m0/s1
InChIKeyBHSAPTRPZPGDPP-JTQLQIEISA-N
MW264.31 g/mol
LogP3.65
Rot. Bonds5

About (3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol

(3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol (PubChem CID 10563566) has the molecular formula C12H15F3OS and a molecular weight of 264.31 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol
PubChem CID10563566
Molecular FormulaC12H15F3OS
Molecular Weight264.31 g/mol
Exact Mass264.08
IUPAC Name(3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol
SMILESCc1ccc(SC[C@H](CCO)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3OS/c1-9-2-4-11(5-3-9)17-8-10(6-7-16)12(13,14)15/h2-5,10,16H,6-8H2,1H3/t10-/m0/s1
InChIKeyBHSAPTRPZPGDPP-JTQLQIEISA-N
XLogP3.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol?
The IUPAC name of (3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol (CID 10563566) is (3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol is Cc1ccc(SC[C@H](CCO)C(F)(F)F)cc1.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol?
The InChIKey is BHSAPTRPZPGDPP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15F3OS/c1-9-2-4-11(5-3-9)17-8-10(6-7-16)12(13,14)15/h2-5,10,16H,6-8H2,1H3/t10-/m0/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol?
(3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol has a molecular weight of 264.31 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-3-[(4-methylphenyl)sulfanylmethyl]butan-1-ol is sourced from PubChem (CID 10563566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).