1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine

C12H18ClNO2S2 — CID 63659724

IUPAC1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
SMILESCC(N)C(SCCS(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2S2/c1-9(14)12(17-7-8-18(2,15)16)10-3-5-11(13)6-4-10/h3-6,9,12H,7-8,14H2,1-2H3
InChIKeyMEKJNOMLLMSBIZ-UHFFFAOYSA-N
MW307.87 g/mol
LogP2.51
Rot. Bonds6

About 1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine

1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine (PubChem CID 63659724) has the molecular formula C12H18ClNO2S2 and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
PubChem CID63659724
Molecular FormulaC12H18ClNO2S2
Molecular Weight307.87 g/mol
Exact Mass307.05
IUPAC Name1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
SMILESCC(N)C(SCCS(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO2S2/c1-9(14)12(17-7-8-18(2,15)16)10-3-5-11(13)6-4-10/h3-6,9,12H,7-8,14H2,1-2H3
InChIKeyMEKJNOMLLMSBIZ-UHFFFAOYSA-N
XLogP2.51
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63658656
1-(3-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246981
1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 55246419
1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)propan-1-amine
CID 64609842
3-[2-amino-1-(4-chlorophenyl)propyl]sulfanylpropane-1,2-diol
CID 79682481
1-[(1S)-1-(2-methylsulfonylethylsulfanyl)ethyl]-4-(trifluoromethyl)benzene
CID 95315641
1-(2-methylsulfonylethylsulfanyl)-1-thiophen-3-ylbutan-2-amine
CID 55246225
2-amino-N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-methylsulfonylbutanamide
CID 60938421
1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine
CID 55015354
1-(4-chlorophenyl)-1-cyclopentylsulfanylpropan-2-amine
CID 55176547
N-methyl-2-(2-methylsulfonylethylsulfanyl)-1-phenylpropan-1-amine
CID 64610461
1-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)propan-2-amine
CID 63538416

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
The IUPAC name of 1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine (CID 63659724) is 1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine is CC(N)C(SCCS(C)(=O)=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
The InChIKey is MEKJNOMLLMSBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S2/c1-9(14)12(17-7-8-18(2,15)16)10-3-5-11(13)6-4-10/h3-6,9,12H,7-8,14H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine?
1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine has a molecular weight of 307.87 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine is sourced from PubChem (CID 63659724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).