1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine

C17H20ClNS — CID 63533933

IUPAC1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Sc2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C17H20ClNS/c1-4-19-13(3)14-7-10-17(16(18)11-14)20-15-8-5-12(2)6-9-15/h5-11,13,19H,4H2,1-3H3
InChIKeyFWIKYWVLLCDLRT-UHFFFAOYSA-N
MW305.87 g/mol
LogP5.47
Rot. Bonds5

About 1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine

1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine (PubChem CID 63533933) has the molecular formula C17H20ClNS and a molecular weight of 305.87 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine
PubChem CID63533933
Molecular FormulaC17H20ClNS
Molecular Weight305.87 g/mol
Exact Mass305.10
IUPAC Name1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Sc2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C17H20ClNS/c1-4-19-13(3)14-7-10-17(16(18)11-14)20-15-8-5-12(2)6-9-15/h5-11,13,19H,4H2,1-3H3
InChIKeyFWIKYWVLLCDLRT-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.87
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]-N-ethylethanamine
CID 102925115
1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine
CID 62912102
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(4-methylphenyl)aniline
CID 63534015
1-(3-chloro-4-pyrazin-2-ylsulfanylphenyl)-N-ethylethanamine
CID 55247555
1-(4-chloro-3-methylphenyl)-N-ethylethanamine
CID 115781009
3-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 66114114
1-(3-chloro-4-cyclopentylsulfanylphenyl)-N-ethylethanamine
CID 63532172
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine
CID 62304633
1-[4-(3,4-dimethylphenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine
CID 43286392
[3-chloro-4-(4-methylphenyl)sulfanylphenyl]methanamine
CID 63088855
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
1-[4-(2-chloro-4,5-dimethylphenyl)phenyl]-N-ethylethanamine
CID 115484394

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine?
The IUPAC name of 1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine (CID 63533933) is 1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine?
The canonical SMILES for 1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine is CCNC(C)c1ccc(Sc2ccc(C)cc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine?
The InChIKey is FWIKYWVLLCDLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNS/c1-4-19-13(3)14-7-10-17(16(18)11-14)20-15-8-5-12(2)6-9-15/h5-11,13,19H,4H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine?
1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine has a molecular weight of 305.87 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine is sourced from PubChem (CID 63533933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).