N-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine

C14H20FNOS — CID 62583914

IUPACN-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(NCCSc1ccc(F)cc1)C1CCCO1
InChIInChI=1S/C14H20FNOS/c1-11(14-3-2-9-17-14)16-8-10-18-13-6-4-12(15)5-7-13/h4-7,11,14,16H,2-3,8-10H2,1H3
InChIKeyUBJREJZFLOUXBW-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.07
Rot. Bonds6

About N-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine

N-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine (PubChem CID 62583914) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
PubChem CID62583914
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC NameN-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
SMILESCC(NCCSc1ccc(F)cc1)C1CCCO1
InChIInChI=1S/C14H20FNOS/c1-11(14-3-2-9-17-14)16-8-10-18-13-6-4-12(15)5-7-13/h4-7,11,14,16H,2-3,8-10H2,1H3
InChIKeyUBJREJZFLOUXBW-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(phenylthio)-N-(tetrahydro-2-furanylmethyl)propanamide
CID 2951053
Acetamide, N-tetrahydrofurfuryl-2-phenylthio-
CID 532040
2-(2,5-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 45847889
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
CID 20897868
(2,4-difluorophenyl) N-(oxolan-2-ylmethyl)carbamodithioate
CID 9900605
(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
2-acetamido-3-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 4544261
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-[[(2S)-oxolan-2-yl]methyl]thiolan-3-amine
CID 25763168
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-[[(2R)-oxolan-2-yl]methyl]thiolan-3-amine
CID 25763171
2-(4-fluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 45792793
2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 45796187

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine (CID 62583914) is N-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine is CC(NCCSc1ccc(F)cc1)C1CCCO1.
What is the InChIKey of N-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
The InChIKey is UBJREJZFLOUXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-11(14-3-2-9-17-14)16-8-10-18-13-6-4-12(15)5-7-13/h4-7,11,14,16H,2-3,8-10H2,1H3.
What are the key properties of N-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine?
N-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine has a molecular weight of 269.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 62583914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).