1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine

C12H18ClNO2S2 — CID 114065041

IUPAC1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(SCCS(C)(=O)=O)cc1Cl
InChIInChI=1S/C12H18ClNO2S2/c1-9(14)7-10-3-4-11(8-12(10)13)17-5-6-18(2,15)16/h3-4,8-9H,5-7,14H2,1-2H3
InChIKeyDYBZRONVAYFREN-UHFFFAOYSA-N
MW307.87 g/mol
LogP2.37
Rot. Bonds6

About 1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine

1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine (PubChem CID 114065041) has the molecular formula C12H18ClNO2S2 and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine
PubChem CID114065041
Molecular FormulaC12H18ClNO2S2
Molecular Weight307.87 g/mol
Exact Mass307.05
IUPAC Name1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(SCCS(C)(=O)=O)cc1Cl
InChIInChI=1S/C12H18ClNO2S2/c1-9(14)7-10-3-4-11(8-12(10)13)17-5-6-18(2,15)16/h3-4,8-9H,5-7,14H2,1-2H3
InChIKeyDYBZRONVAYFREN-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine
CID 54937433
1-[3-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine
CID 63835823
[4-(2-methylsulfonylethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
CID 55246228
2-chloro-4-(2-methylsulfonylethylsulfanyl)pyridine
CID 63778851
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
1-[2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
CID 114065068
1-[5-methyl-2-(3-methylsulfonylpropoxy)phenyl]propan-2-amine
CID 63326330
2-chloro-4-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79149286
2-methyl-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63805699
4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine
CID 117032711
1-[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]propan-2-amine
CID 114866451
4-(2-aminopropyl)-3-chloro-N,N-dimethylaniline;dihydrochloride
CID 3043609

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine?
The IUPAC name of 1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine (CID 114065041) is 1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine?
The canonical SMILES for 1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine is CC(N)Cc1ccc(SCCS(C)(=O)=O)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine?
The InChIKey is DYBZRONVAYFREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S2/c1-9(14)7-10-3-4-11(8-12(10)13)17-5-6-18(2,15)16/h3-4,8-9H,5-7,14H2,1-2H3.
What are the key properties of 1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine?
1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine has a molecular weight of 307.87 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]propan-2-amine is sourced from PubChem (CID 114065041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).