1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol

C13H18F2OS — CID 114931519

IUPAC1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol
SMILESCCC(C)SCC(O)Cc1c(F)cccc1F
InChIInChI=1S/C13H18F2OS/c1-3-9(2)17-8-10(16)7-11-12(14)5-4-6-13(11)15/h4-6,9-10,16H,3,7-8H2,1-2H3
InChIKeyUJZNHDCQUTUUQH-UHFFFAOYSA-N
MW260.35 g/mol
LogP3.40
Rot. Bonds6

About 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol

1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol (PubChem CID 114931519) has the molecular formula C13H18F2OS and a molecular weight of 260.35 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol
PubChem CID114931519
Molecular FormulaC13H18F2OS
Molecular Weight260.35 g/mol
Exact Mass260.10
IUPAC Name1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol
SMILESCCC(C)SCC(O)Cc1c(F)cccc1F
InChIInChI=1S/C13H18F2OS/c1-3-9(2)17-8-10(16)7-11-12(14)5-4-6-13(11)15/h4-6,9-10,16H,3,7-8H2,1-2H3
InChIKeyUJZNHDCQUTUUQH-UHFFFAOYSA-N
XLogP3.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-amine
CID 114932102
1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)-N-ethylpropan-2-amine
CID 114932103
1-butan-2-ylsulfanyl-3-(2,5-difluorophenyl)propan-2-ol
CID 65136744
1-butan-2-ylsulfanyl-3-thiophen-2-ylpropan-2-ol
CID 65136233
1-(2,6-difluorophenyl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 114931542
1-(4-chlorophenyl)sulfanyl-3-(2,6-difluorophenyl)propan-2-ol
CID 114931546
1-(2,6-difluorophenyl)butane-2,3-diol
CID 103452859
4-(diethylamino)-1-(2,6-difluorophenyl)butan-2-ol
CID 114931570
1-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 66143959
1-butan-2-ylsulfanyl-3-(2,3-dihydro-1H-inden-5-yl)propan-2-ol
CID 65136751
1-(2,6-difluorophenyl)-3-ethoxybutan-2-ol
CID 114931509
1-(tert-butylamino)-3-(2,6-difluorophenyl)propan-2-ol
CID 114934806

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol?
The IUPAC name of 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol (CID 114931519) is 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol is CCC(C)SCC(O)Cc1c(F)cccc1F.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol?
The InChIKey is UJZNHDCQUTUUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2OS/c1-3-9(2)17-8-10(16)7-11-12(14)5-4-6-13(11)15/h4-6,9-10,16H,3,7-8H2,1-2H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol?
1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol has a molecular weight of 260.35 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)propan-2-ol is sourced from PubChem (CID 114931519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).