2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine

C11H16ClNOS — CID 94769585

IUPAC2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine
SMILESCOc1ccc(CCSCCN)cc1Cl
InChIInChI=1S/C11H16ClNOS/c1-14-11-3-2-9(8-10(11)12)4-6-15-7-5-13/h2-3,8H,4-7,13H2,1H3
InChIKeyUDPGHIMFUQYPLS-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.58
Rot. Bonds6

About 2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine

2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine (PubChem CID 94769585) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine
PubChem CID94769585
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine
SMILESCOc1ccc(CCSCCN)cc1Cl
InChIInChI=1S/C11H16ClNOS/c1-14-11-3-2-9(8-10(11)12)4-6-15-7-5-13/h2-3,8H,4-7,13H2,1H3
InChIKeyUDPGHIMFUQYPLS-UHFFFAOYSA-N
XLogP2.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 52.58
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

N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 115197303
2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene
CID 59453588
2-[4-[(3-chloro-4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 82353296
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
3-(3-chloro-4-methoxyphenyl)-2-phenylpropan-1-amine
CID 82141792
2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115132118
3-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine
CID 83973751
3-(3-chloro-4-methoxyphenyl)-2-(2-methoxy-4,5-dimethylphenyl)propan-1-amine
CID 83974913
2-(3-chloro-4-methoxyphenyl)-3-(3,4-dichlorophenyl)propan-1-amine
CID 112538861
4-(3-chloro-4-methoxyphenyl)butanethioamide
CID 83928516
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine (CID 94769585) is 2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine is COc1ccc(CCSCCN)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine?
The InChIKey is UDPGHIMFUQYPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-14-11-3-2-9(8-10(11)12)4-6-15-7-5-13/h2-3,8H,4-7,13H2,1H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine?
2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine has a molecular weight of 245.77 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine is sourced from PubChem (CID 94769585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).