4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol

C13H20FNOS — CID 64805957

IUPAC4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol
SMILESCNC(C)(CO)CC(C)Sc1ccc(F)cc1
InChIInChI=1S/C13H20FNOS/c1-10(8-13(2,9-16)15-3)17-12-6-4-11(14)5-7-12/h4-7,10,15-16H,8-9H2,1-3H3
InChIKeyWHCMTOQNRFNMEE-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.67
Rot. Bonds6

About 4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol

4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol (PubChem CID 64805957) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol
PubChem CID64805957
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol
SMILESCNC(C)(CO)CC(C)Sc1ccc(F)cc1
InChIInChI=1S/C13H20FNOS/c1-10(8-13(2,9-16)15-3)17-12-6-4-11(14)5-7-12/h4-7,10,15-16H,8-9H2,1-3H3
InChIKeyWHCMTOQNRFNMEE-UHFFFAOYSA-N
XLogP2.67
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-[(4-fluorophenyl)-dimethyl-lambda4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 155010649
1-(2-Fluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43166335
1-[(2-Fluorophenyl)thio]-3-(propylamino)-2-propanol
CID 43166336
1-(Ethylamino)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 43166337
1-(4-Fluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43166356
1-(4-Fluorophenyl)sulfanyl-3-(propylamino)propan-2-ol
CID 43166357
1-(Ethylamino)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 43166358
1-(3,4-Difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol
CID 43167468
1-(2,4-Difluorophenyl)sulfanyl-3-(methylamino)propan-2-ol
CID 43167567
1-(2-Fluorophenyl)sulfanyl-3-(methylamino)propan-2-ol
CID 43188098
1-(4-Fluorophenyl)sulfanyl-3-(methylamino)propan-2-ol
CID 43188110
1-(3,4-Difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43345188

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol (CID 64805957) is 4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol is CNC(C)(CO)CC(C)Sc1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol?
The InChIKey is WHCMTOQNRFNMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-10(8-13(2,9-16)15-3)17-12-6-4-11(14)5-7-12/h4-7,10,15-16H,8-9H2,1-3H3.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol?
4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol has a molecular weight of 257.37 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-2-methyl-2-(methylamino)pentan-1-ol is sourced from PubChem (CID 64805957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).