1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine

C13H20ClNS — CID 62912102

IUPAC1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine
SMILESCCNC(C)c1ccc(SC(C)C)c(Cl)c1
InChIInChI=1S/C13H20ClNS/c1-5-15-10(4)11-6-7-13(12(14)8-11)16-9(2)3/h6-10,15H,5H2,1-4H3
InChIKeyMGIWUWDUXAEZBU-UHFFFAOYSA-N
MW257.83 g/mol
LogP4.51
Rot. Bonds5

About 1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine

1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine (PubChem CID 62912102) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine
PubChem CID62912102
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine
SMILESCCNC(C)c1ccc(SC(C)C)c(Cl)c1
InChIInChI=1S/C13H20ClNS/c1-5-15-10(4)11-6-7-13(12(14)8-11)16-9(2)3/h6-10,15H,5H2,1-4H3
InChIKeyMGIWUWDUXAEZBU-UHFFFAOYSA-N
XLogP4.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-(4-methylphenyl)sulfanylphenyl]-N-ethylethanamine
CID 63533933
3-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 66114114
1-(3-chloro-4-cyclopentylsulfanylphenyl)-N-ethylethanamine
CID 63532172
1-(4-chloro-3-methylphenyl)-N-ethylethanamine
CID 115781009
1-(3-chloro-4-pyrazin-2-ylsulfanylphenyl)-N-ethylethanamine
CID 55247555
1-[3-chloro-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]-N-ethylethanamine
CID 102925115
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112660620
1-[3-chloro-4-(2,4-dichlorophenoxy)phenyl]-N-ethylethanamine
CID 63533910
3-(3-chloro-4-propan-2-ylsulfanylphenyl)butanal
CID 117395497
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-pentan-3-ylaniline
CID 63533729
N,N-dibutyl-2-chloro-4-[1-(ethylamino)ethyl]aniline
CID 63532224
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 55225305

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine?
The IUPAC name of 1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine (CID 62912102) is 1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine.
What is the SMILES notation for 1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine?
The canonical SMILES for 1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine is CCNC(C)c1ccc(SC(C)C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine?
The InChIKey is MGIWUWDUXAEZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-5-15-10(4)11-6-7-13(12(14)8-11)16-9(2)3/h6-10,15H,5H2,1-4H3.
What are the key properties of 1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine?
1-(3-chloro-4-propan-2-ylsulfanylphenyl)-N-ethylethanamine has a molecular weight of 257.83 g/mol, XLogP of 4.51, 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-propan-2-ylsulfanylphenyl)-N-ethylethanamine is sourced from PubChem (CID 62912102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).