[4-(2-benzylsulfanylethoxy)phenyl]methanamine

C16H19NOS — CID 43530207

IUPAC[4-(2-benzylsulfanylethoxy)phenyl]methanamine
SMILESNCc1ccc(OCCSCc2ccccc2)cc1
InChIInChI=1S/C16H19NOS/c17-12-14-6-8-16(9-7-14)18-10-11-19-13-15-4-2-1-3-5-15/h1-9H,10-13,17H2
InChIKeyZHFNMBOXKGKPOG-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.46
Rot. Bonds7

About [4-(2-benzylsulfanylethoxy)phenyl]methanamine

[4-(2-benzylsulfanylethoxy)phenyl]methanamine (PubChem CID 43530207) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is [4-(2-benzylsulfanylethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[4-(2-benzylsulfanylethoxy)phenyl]methanamine
PubChem CID43530207
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name[4-(2-benzylsulfanylethoxy)phenyl]methanamine
SMILESNCc1ccc(OCCSCc2ccccc2)cc1
InChIInChI=1S/C16H19NOS/c17-12-14-6-8-16(9-7-14)18-10-11-19-13-15-4-2-1-3-5-15/h1-9H,10-13,17H2
InChIKeyZHFNMBOXKGKPOG-UHFFFAOYSA-N
XLogP3.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.46
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-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine
CID 62770390
2,4,6-tris(2-benzylsulfanylethoxy)-1,3,5-triazine
CID 139880663
3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid
CID 23121645
[4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529926
3-[2-(4-aminophenoxy)ethylsulfanylmethyl]benzonitrile
CID 82182994
[4-(4-phenylmethoxyphenoxy)phenyl]methanamine
CID 139985270
[4-[2-[2-[2-[4-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methanamine
CID 46222769
[4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine
CID 63857035
[4-(3-propylsulfanylpropoxy)phenyl]methanamine
CID 43530070
[4-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]methanamine
CID 61291497
4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409306
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409305

Frequently Asked Questions

What is the IUPAC name of [4-(2-benzylsulfanylethoxy)phenyl]methanamine?
The IUPAC name of [4-(2-benzylsulfanylethoxy)phenyl]methanamine (CID 43530207) is [4-(2-benzylsulfanylethoxy)phenyl]methanamine.
What is the SMILES notation for [4-(2-benzylsulfanylethoxy)phenyl]methanamine?
The canonical SMILES for [4-(2-benzylsulfanylethoxy)phenyl]methanamine is NCc1ccc(OCCSCc2ccccc2)cc1.
What is the InChIKey of [4-(2-benzylsulfanylethoxy)phenyl]methanamine?
The InChIKey is ZHFNMBOXKGKPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c17-12-14-6-8-16(9-7-14)18-10-11-19-13-15-4-2-1-3-5-15/h1-9H,10-13,17H2.
What are the key properties of [4-(2-benzylsulfanylethoxy)phenyl]methanamine?
[4-(2-benzylsulfanylethoxy)phenyl]methanamine has a molecular weight of 273.40 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-benzylsulfanylethoxy)phenyl]methanamine is sourced from PubChem (CID 43530207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).