2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol

C6H11F3OS — CID 116627882

IUPAC2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol
SMILESCC(CO)CCSC(F)(F)F
InChIInChI=1S/C6H11F3OS/c1-5(4-10)2-3-11-6(7,8)9/h5,10H,2-4H2,1H3
InChIKeyXNQLRWSJGGTXAX-UHFFFAOYSA-N
MW188.21 g/mol
LogP2.26
Rot. Bonds4

About 2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol

2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol (PubChem CID 116627882) has the molecular formula C6H11F3OS and a molecular weight of 188.21 g/mol. Its IUPAC name is 2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol
PubChem CID116627882
Molecular FormulaC6H11F3OS
Molecular Weight188.21 g/mol
Exact Mass188.05
IUPAC Name2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol
SMILESCC(CO)CCSC(F)(F)F
InChIInChI=1S/C6H11F3OS/c1-5(4-10)2-3-11-6(7,8)9/h5,10H,2-4H2,1H3
InChIKeyXNQLRWSJGGTXAX-UHFFFAOYSA-N
XLogP2.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol?
The IUPAC name of 2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol (CID 116627882) is 2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol.
What is the SMILES notation for 2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol?
The canonical SMILES for 2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol is CC(CO)CCSC(F)(F)F.
What is the InChIKey of 2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol?
The InChIKey is XNQLRWSJGGTXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3OS/c1-5(4-10)2-3-11-6(7,8)9/h5,10H,2-4H2,1H3.
What are the key properties of 2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol?
2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol has a molecular weight of 188.21 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(trifluoromethylsulfanyl)butan-1-ol is sourced from PubChem (CID 116627882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).