3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine

C11H16FNS — CID 105371932

IUPAC3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine
SMILESCc1ccc(F)cc1CSCCCN
InChIInChI=1S/C11H16FNS/c1-9-3-4-11(12)7-10(9)8-14-6-2-5-13/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyVOHAGINNIVWRHT-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.72
Rot. Bonds5

About 3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine

3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine (PubChem CID 105371932) has the molecular formula C11H16FNS and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine
PubChem CID105371932
Molecular FormulaC11H16FNS
Molecular Weight213.32 g/mol
Exact Mass213.10
IUPAC Name3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine
SMILESCc1ccc(F)cc1CSCCCN
InChIInChI=1S/C11H16FNS/c1-9-3-4-11(12)7-10(9)8-14-6-2-5-13/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyVOHAGINNIVWRHT-UHFFFAOYSA-N
XLogP2.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-fluoro-2-methylphenyl)methylsulfanyl]ethanamine
CID 105371908
3-[(2,5-dimethylphenyl)methylsulfanyl]propan-1-amine
CID 66219052
3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propanoic acid
CID 105369880
1-[(5-fluoro-2-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 105371937
3-[(5-chloro-2-fluorophenyl)methylsulfanyl]propan-1-amine
CID 103046809
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine
CID 105371930
2-(3-aminopropylsulfanyl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 66216831
3-[(3-chloro-4-methylphenyl)methylsulfanyl]propan-1-amine
CID 142935902
2-[(2,5-difluorophenyl)methylsulfanyl]ethanol
CID 61035614
1-chloro-2-(3-chloropropylsulfanylmethyl)-4-fluorobenzene
CID 102622032
3-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)propan-1-amine
CID 105374999
3-[2-(butylsulfanylmethyl)-5-fluorophenyl]prop-2-yn-1-amine
CID 54970167

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine (CID 105371932) is 3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine is Cc1ccc(F)cc1CSCCCN.
What is the InChIKey of 3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine?
The InChIKey is VOHAGINNIVWRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNS/c1-9-3-4-11(12)7-10(9)8-14-6-2-5-13/h3-4,7H,2,5-6,8,13H2,1H3.
What are the key properties of 3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine?
3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine has a molecular weight of 213.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methylphenyl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 105371932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).