3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine

C12H17F2NOS — CID 55092189

IUPAC3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCSc1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NOS/c1-16-7-6-15-5-2-8-17-10-3-4-11(13)12(14)9-10/h3-4,9,15H,2,5-8H2,1H3
InChIKeyZCMYZANLNIFIOV-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.68
Rot. Bonds8

About 3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine

3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine (PubChem CID 55092189) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine
PubChem CID55092189
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCSc1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NOS/c1-16-7-6-15-5-2-8-17-10-3-4-11(13)12(14)9-10/h3-4,9,15H,2,5-8H2,1H3
InChIKeyZCMYZANLNIFIOV-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.68
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

Ethanol, 2-((1-methyl-2-(phenylthio)ethyl)amino)-
CID 22171
3-(4-fluorophenyl)sulfanyl-N-(1-methoxypropan-2-yl)propanamide
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3-[(4-Fluorophenyl)sulfonyl]-4-[(2-methoxyethyl)amino]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
CID 20897865
N-[2-(4-fluorophenyl)sulfanylethyl]propan-2-amine
CID 13655059
2-[2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 19000326
4-[2-(4-Fluorophenyl)sulfanylethyl]morpholine
CID 21317487
2-[(1R,2R)-2-(4-fluorophenyl)sulfanylcyclohexyl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 53691878
(2-[(4-Fluorophenyl)sulfanyl]ethyl)(methyl)amine
CID 60686925
3-(4-fluorophenyl)sulfanyl-N-methylpropan-1-amine
CID 60690983
(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-amine
CID 67069272
1-(4-Fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-amine
CID 77220594
N'-[(2R)-1-(4-fluorophenyl)sulfanyl-4-morpholin-4-ylbutan-2-yl]propane-1,3-diamine
CID 91086645

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine (CID 55092189) is 3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine is COCCNCCCSc1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is ZCMYZANLNIFIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-16-7-6-15-5-2-8-17-10-3-4-11(13)12(14)9-10/h3-4,9,15H,2,5-8H2,1H3.
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine?
3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 261.34 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 55092189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).