3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol

C13H20FNO2S — CID 107525316

IUPAC3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol
SMILESCOc1ccc(C(N)CSCC(C)CO)cc1F
InChIInChI=1S/C13H20FNO2S/c1-9(6-16)7-18-8-12(15)10-3-4-13(17-2)11(14)5-10/h3-5,9,12,16H,6-8,15H2,1-2H3
InChIKeyORQBJSCTCWDUFM-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.20
Rot. Bonds7

About 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol

3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 107525316) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol
PubChem CID107525316
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol
SMILESCOc1ccc(C(N)CSCC(C)CO)cc1F
InChIInChI=1S/C13H20FNO2S/c1-9(6-16)7-18-8-12(15)10-3-4-13(17-2)11(14)5-10/h3-5,9,12,16H,6-8,15H2,1-2H3
InChIKeyORQBJSCTCWDUFM-UHFFFAOYSA-N
XLogP2.20
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-amino-2-(3-fluorophenyl)ethyl]sulfanyl-2-methylpropan-1-ol
CID 107525321
3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66105221
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-1-ol
CID 116861391
2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 107525302
(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 171220989
1-(3-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)sulfanylethanamine
CID 66072105
(1R)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171201487
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
1-(3-fluoro-4-methoxyphenyl)-3-methylhexan-1-amine
CID 115845654
1-(3-fluoro-4-methoxyphenyl)-2-pentan-2-yloxyethanamine
CID 107524072

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol (CID 107525316) is 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol is COc1ccc(C(N)CSCC(C)CO)cc1F.
What is the InChIKey of 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is ORQBJSCTCWDUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-9(6-16)7-18-8-12(15)10-3-4-13(17-2)11(14)5-10/h3-5,9,12,16H,6-8,15H2,1-2H3.
What are the key properties of 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol?
3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 273.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 107525316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).