1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine

C13H18ClNOS — CID 62994844

IUPAC1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1ccc(SC2CCOCC2)c(Cl)c1
InChIInChI=1S/C13H18ClNOS/c1-9(15)10-2-3-13(12(14)8-10)17-11-4-6-16-7-5-11/h2-3,8-9,11H,4-7,15H2,1H3
InChIKeyQHSKDTAAONZQLY-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.63
Rot. Bonds3

About 1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine

1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine (PubChem CID 62994844) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine
PubChem CID62994844
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine
SMILESCC(N)c1ccc(SC2CCOCC2)c(Cl)c1
InChIInChI=1S/C13H18ClNOS/c1-9(15)10-2-3-13(12(14)8-10)17-11-4-6-16-7-5-11/h2-3,8-9,11H,4-7,15H2,1H3
InChIKeyQHSKDTAAONZQLY-UHFFFAOYSA-N
XLogP3.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-cyclohexylsulfanylphenyl)ethanol
CID 63835939
N-[4-(1-aminoethyl)-2-chlorophenyl]-N-methyloxan-4-amine
CID 55130920
1-[5-fluoro-2-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 62996268
1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 62996267
1-(3-chloro-4-cyclopentylsulfanylphenyl)-N-ethylethanamine
CID 63532172
3-amino-3-(3-chloro-4-cyclopropylsulfanylphenyl)propanoic acid
CID 117432355
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
(3,4-dichlorophenyl)-(oxan-4-yl)methanamine
CID 62906187
(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750903
(1S)-1-[3-chloro-4-(4-methylsulfanylpiperidin-1-yl)phenyl]ethanamine
CID 114237230
(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
CID 78944427
1-(3,4-dichlorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 43610889

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine (CID 62994844) is 1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine is CC(N)c1ccc(SC2CCOCC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine?
The InChIKey is QHSKDTAAONZQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-9(15)10-2-3-13(12(14)8-10)17-11-4-6-16-7-5-11/h2-3,8-9,11H,4-7,15H2,1H3.
What are the key properties of 1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine?
1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine has a molecular weight of 271.81 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(oxan-4-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 62994844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).