[4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine

C15H16ClNO2S — CID 81332770

IUPAC[4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine
SMILESNCc1ccc(OCCS(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C15H16ClNO2S/c16-13-2-1-3-15(10-13)20(18)9-8-19-14-6-4-12(11-17)5-7-14/h1-7,10H,8-9,11,17H2
InChIKeyNTCLZYHNKMSDDQ-UHFFFAOYSA-N
MW309.82 g/mol
LogP2.99
Rot. Bonds6

About [4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine

[4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine (PubChem CID 81332770) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is [4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine
PubChem CID81332770
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name[4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine
SMILESNCc1ccc(OCCS(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C15H16ClNO2S/c16-13-2-1-3-15(10-13)20(18)9-8-19-14-6-4-12(11-17)5-7-14/h1-7,10H,8-9,11,17H2
InChIKeyNTCLZYHNKMSDDQ-UHFFFAOYSA-N
XLogP2.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)sulfinylethanamine
CID 62645966
[4-[3-(3-fluorophenyl)sulfinylpropoxy]phenyl]methanamine
CID 81333382
4-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61289269
[4-[2-(2,4-difluorophenyl)sulfinylethoxy]phenyl]methanamine
CID 81328224
[3-[2-(2-chlorophenyl)sulfinylethoxy]phenyl]methanamine
CID 81329098
[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]methanamine
CID 60999813
[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methanamine
CID 20992565
2-[4-[2-(4-methylphenyl)sulfinylethoxy]phenyl]ethanamine
CID 81319743
3-[2-(3-methylphenyl)sulfinylethoxy]aniline
CID 61288690
3-[2-(3-methoxyphenyl)sulfinylethoxy]aniline
CID 61302237
[4-(2-butan-2-ylsulfinylethoxy)phenyl]methanamine
CID 81328321
[4-[2-[(2-methylphenyl)methylsulfinyl]ethoxy]phenyl]methanamine
CID 81333734

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine?
The IUPAC name of [4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine (CID 81332770) is [4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine.
What is the SMILES notation for [4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine?
The canonical SMILES for [4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine is NCc1ccc(OCCS(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of [4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine?
The InChIKey is NTCLZYHNKMSDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c16-13-2-1-3-15(10-13)20(18)9-8-19-14-6-4-12(11-17)5-7-14/h1-7,10H,8-9,11,17H2.
What are the key properties of [4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine?
[4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine has a molecular weight of 309.82 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-chlorophenyl)sulfinylethoxy]phenyl]methanamine is sourced from PubChem (CID 81332770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).