(1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine

C16H18ClNOS — CID 79212985

IUPAC(1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
SMILESC[C@H](N)c1cc(Cl)ccc1OCCSc1ccccc1
InChIInChI=1S/C16H18ClNOS/c1-12(18)15-11-13(17)7-8-16(15)19-9-10-20-14-5-3-2-4-6-14/h2-8,11-12H,9-10,18H2,1H3/t12-/m0/s1
InChIKeyZCBUJSYFBPBYIF-LBPRGKRZSA-N
MW307.85 g/mol
LogP4.53
Rot. Bonds6

About (1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine

(1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine (PubChem CID 79212985) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is (1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
PubChem CID79212985
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name(1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
SMILESC[C@H](N)c1cc(Cl)ccc1OCCSc1ccccc1
InChIInChI=1S/C16H18ClNOS/c1-12(18)15-11-13(17)7-8-16(15)19-9-10-20-14-5-3-2-4-6-14/h2-8,11-12H,9-10,18H2,1H3/t12-/m0/s1
InChIKeyZCBUJSYFBPBYIF-LBPRGKRZSA-N
XLogP4.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.53
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

1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine
CID 62074214
(1R)-1-(2-butoxy-5-chlorophenyl)ethanamine
CID 63366602
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
1,4-dichloro-2-(2-phenylsulfanylethoxy)benzene
CID 78910752
6-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]hexan-1-ol
CID 107702669
(1R)-1-(5-chloro-2-hexoxyphenyl)ethanamine
CID 78932904
5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol
CID 55189555
5-chloro-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222426
1-[5-chloro-2-(phenylmethoxymethoxy)phenyl]ethanamine
CID 102939463
1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471550
1-[5-chloro-2-(2-thiophen-2-ylethoxy)phenyl]ethanamine
CID 63775282
(1S)-1-[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]ethanamine
CID 63366646

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine (CID 79212985) is (1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine is C[C@H](N)c1cc(Cl)ccc1OCCSc1ccccc1.
What is the InChIKey of (1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine?
The InChIKey is ZCBUJSYFBPBYIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-12(18)15-11-13(17)7-8-16(15)19-9-10-20-14-5-3-2-4-6-14/h2-8,11-12H,9-10,18H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine?
(1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine has a molecular weight of 307.85 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine is sourced from PubChem (CID 79212985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).