2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol

C12H14ClF3OS — CID 116627893

IUPAC2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol
SMILESOCC(CCSC(F)(F)F)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClF3OS/c13-11-3-1-9(2-4-11)7-10(8-17)5-6-18-12(14,15)16/h1-4,10,17H,5-8H2
InChIKeyDVVOXYBBMSTTSL-UHFFFAOYSA-N
MW298.76 g/mol
LogP4.13
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol

2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol (PubChem CID 116627893) has the molecular formula C12H14ClF3OS and a molecular weight of 298.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol
PubChem CID116627893
Molecular FormulaC12H14ClF3OS
Molecular Weight298.76 g/mol
Exact Mass298.04
IUPAC Name2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol
SMILESOCC(CCSC(F)(F)F)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClF3OS/c13-11-3-1-9(2-4-11)7-10(8-17)5-6-18-12(14,15)16/h1-4,10,17H,5-8H2
InChIKeyDVVOXYBBMSTTSL-UHFFFAOYSA-N
XLogP4.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol (CID 116627893) is 2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol is OCC(CCSC(F)(F)F)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol?
The InChIKey is DVVOXYBBMSTTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3OS/c13-11-3-1-9(2-4-11)7-10(8-17)5-6-18-12(14,15)16/h1-4,10,17H,5-8H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol?
2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol has a molecular weight of 298.76 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol is sourced from PubChem (CID 116627893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).