1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol

C12H17F2NOS — CID 43345188

IUPAC1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NOS/c1-8(2)15-6-9(16)7-17-10-3-4-11(13)12(14)5-10/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKeyOVRGDQORNCNUGC-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.42
Rot. Bonds6

About 1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol

1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol (PubChem CID 43345188) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
PubChem CID43345188
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NOS/c1-8(2)15-6-9(16)7-17-10-3-4-11(13)12(14)5-10/h3-5,8-9,15-16H,6-7H2,1-2H3
InChIKeyOVRGDQORNCNUGC-UHFFFAOYSA-N
XLogP2.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ethanol, 2-((1-methyl-2-(phenylthio)ethyl)amino)-
CID 22171
(3R,4S)-4-[(4-fluorophenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 11817903
1-Amino-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 22437795
(2S)-1-amino-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 28409457
(2S)-2-amino-4-(2-fluorophenyl)sulfanylbutan-1-ol
CID 57118617
2-Amino-3-(2-fluorophenyl)sulfanylpropan-1-ol
CID 59809196
2-Amino-4-(4-fluorophenyl)sulfanylbutan-1-ol
CID 64807423
(S)-2-amino-4-(4-fluoro-phenylsulfanyl)-butan-1-ol
CID 67178957
(2R)-2-amino-3-[(2-fluorophenyl)sulfanyl]propan-1-ol
CID 67266716
1-(4-Fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol
CID 70388861
(1S)-2-[bis(4-fluorophenyl)-methyl-lambda4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 155010648
(1S)-2-[(4-fluorophenyl)-dimethyl-lambda4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 155010649

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol (CID 43345188) is 1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)CSc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is OVRGDQORNCNUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-8(2)15-6-9(16)7-17-10-3-4-11(13)12(14)5-10/h3-5,8-9,15-16H,6-7H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol?
1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 261.34 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 43345188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).