N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine

C14H16ClNOS2 — CID 114863790

IUPACN-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Cl)cc1Sc1cccs1
InChIInChI=1S/C14H16ClNOS2/c1-17-7-6-16-10-11-4-5-12(15)9-13(11)19-14-3-2-8-18-14/h2-5,8-9,16H,6-7,10H2,1H3
InChIKeyXLNIXSMYWLDAMC-UHFFFAOYSA-N
MW313.88 g/mol
LogP4.29
Rot. Bonds7

About N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine

N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine (PubChem CID 114863790) has the molecular formula C14H16ClNOS2 and a molecular weight of 313.88 g/mol. Its IUPAC name is N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
PubChem CID114863790
Molecular FormulaC14H16ClNOS2
Molecular Weight313.88 g/mol
Exact Mass313.04
IUPAC NameN-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Cl)cc1Sc1cccs1
InChIInChI=1S/C14H16ClNOS2/c1-17-7-6-16-10-11-4-5-12(15)9-13(11)19-14-3-2-8-18-14/h2-5,8-9,16H,6-7,10H2,1H3
InChIKeyXLNIXSMYWLDAMC-UHFFFAOYSA-N
XLogP4.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.88
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 114863981
N-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863829
N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114863797
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637
methyl 2-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864370
N-[[4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 106926720
N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864757
N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 114864733
N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107987659
5-chloro-N-cyclopropyl-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847908
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864381

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine (CID 114863790) is N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine is COCCNCc1ccc(Cl)cc1Sc1cccs1.
What is the InChIKey of N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
The InChIKey is XLNIXSMYWLDAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNOS2/c1-17-7-6-16-10-11-4-5-12(15)9-13(11)19-14-3-2-8-18-14/h2-5,8-9,16H,6-7,10H2,1H3.
What are the key properties of N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine?
N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine has a molecular weight of 313.88 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 114863790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).