1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol

C14H21FOS — CID 105373461

IUPAC1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol
SMILESCc1ccc(F)cc1CC(O)CSC(C)(C)C
InChIInChI=1S/C14H21FOS/c1-10-5-6-12(15)7-11(10)8-13(16)9-17-14(2,3)4/h5-7,13,16H,8-9H2,1-4H3
InChIKeyIIRQBEOZCWKDRO-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.57
Rot. Bonds4

About 1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol

1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol (PubChem CID 105373461) has the molecular formula C14H21FOS and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol
PubChem CID105373461
Molecular FormulaC14H21FOS
Molecular Weight256.39 g/mol
Exact Mass256.13
IUPAC Name1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol
SMILESCc1ccc(F)cc1CC(O)CSC(C)(C)C
InChIInChI=1S/C14H21FOS/c1-10-5-6-12(15)7-11(10)8-13(16)9-17-14(2,3)4/h5-7,13,16H,8-9H2,1-4H3
InChIKeyIIRQBEOZCWKDRO-UHFFFAOYSA-N
XLogP3.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butylsulfanyl-3-(2-chloro-4-fluorophenyl)propan-2-ol
CID 65132928
1-(4-bromophenyl)sulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol
CID 105373485
1-(2,4-difluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105372816
1-(4-tert-butylphenyl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105372779
1-(5-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-amine
CID 105373655
1-(2-bromo-4-fluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105377660
1-(4-chloro-2,5-difluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105377673
1-(5-fluoro-2-methylphenyl)-4-pyridin-4-ylbutan-2-ol
CID 105377685
1-(2,5-difluorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-ol
CID 66096524
1-(4-tert-butylphenyl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105376976
1-(5-fluoro-2-methylphenyl)-3-(thian-4-yl)propan-2-ol
CID 105377602
1-(3-bromo-2-chlorophenyl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105377688

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol?
The IUPAC name of 1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol (CID 105373461) is 1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol?
The canonical SMILES for 1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol is Cc1ccc(F)cc1CC(O)CSC(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol?
The InChIKey is IIRQBEOZCWKDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FOS/c1-10-5-6-12(15)7-11(10)8-13(16)9-17-14(2,3)4/h5-7,13,16H,8-9H2,1-4H3.
What are the key properties of 1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol?
1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol has a molecular weight of 256.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(5-fluoro-2-methylphenyl)propan-2-ol is sourced from PubChem (CID 105373461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).