2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol

C7H13F3OS — CID 116627867

IUPAC2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol
SMILESCC(C)(CO)CCSC(F)(F)F
InChIInChI=1S/C7H13F3OS/c1-6(2,5-11)3-4-12-7(8,9)10/h11H,3-5H2,1-2H3
InChIKeyPAPALFMHFBMGMC-UHFFFAOYSA-N
MW202.24 g/mol
LogP2.65
Rot. Bonds4

About 2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol

2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol (PubChem CID 116627867) has the molecular formula C7H13F3OS and a molecular weight of 202.24 g/mol. Its IUPAC name is 2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol
PubChem CID116627867
Molecular FormulaC7H13F3OS
Molecular Weight202.24 g/mol
Exact Mass202.06
IUPAC Name2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol
SMILESCC(C)(CO)CCSC(F)(F)F
InChIInChI=1S/C7H13F3OS/c1-6(2,5-11)3-4-12-7(8,9)10/h11H,3-5H2,1-2H3
InChIKeyPAPALFMHFBMGMC-UHFFFAOYSA-N
XLogP2.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-Difluoro-3-(methylsulfanyl)propan-1-ol
CID 163592080
{3,3-Difluoro-1-[(methylsulfanyl)methyl]cyclobutyl}methanol
CID 155820376
4-(Trifluoromethylthio)butan-1-ol
CID 17930175
4,4,4-Trifluoro-3-methylthio-1-butanol
CID 87203165
2-Ethyl-4-(trifluoromethylsulfanyl)butan-1-ol
CID 91260628
3-(Difluoromethylsulfanyl)-2-methylpropan-1-ol
CID 66105773
3-(2,2-Difluoroethylsulfanyl)butan-1-ol
CID 66136798
3-(2,2,2-Trifluoroethylsulfanyl)butan-1-ol
CID 66137504
3-(Difluoromethylsulfanyl)butan-1-ol
CID 66138591
3-(3,3,3-Trifluoropropylsulfanyl)butan-1-ol
CID 66138844
2-[(Trifluoromethyl)sulfanyl]butan-1-ol
CID 71418139
[4-(Difluoromethyl)thian-4-yl]methanol
CID 84768778

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol?
The IUPAC name of 2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol (CID 116627867) is 2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol.
What is the SMILES notation for 2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol?
The canonical SMILES for 2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol is CC(C)(CO)CCSC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol?
The InChIKey is PAPALFMHFBMGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3OS/c1-6(2,5-11)3-4-12-7(8,9)10/h11H,3-5H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol?
2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol has a molecular weight of 202.24 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(trifluoromethylsulfanyl)butan-1-ol is sourced from PubChem (CID 116627867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).