1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine

C13H20ClNS — CID 63835456

IUPAC1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine
SMILESCCC(C)Sc1cccc(Cl)c1CC(C)N
InChIInChI=1S/C13H20ClNS/c1-4-10(3)16-13-7-5-6-12(14)11(13)8-9(2)15/h5-7,9-10H,4,8,15H2,1-3H3
InChIKeyAFNSJTMUNSUUTB-UHFFFAOYSA-N
MW257.83 g/mol
LogP4.12
Rot. Bonds5

About 1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine

1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine (PubChem CID 63835456) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine
PubChem CID63835456
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine
SMILESCCC(C)Sc1cccc(Cl)c1CC(C)N
InChIInChI=1S/C13H20ClNS/c1-4-10(3)16-13-7-5-6-12(14)11(13)8-9(2)15/h5-7,9-10H,4,8,15H2,1-3H3
InChIKeyAFNSJTMUNSUUTB-UHFFFAOYSA-N
XLogP4.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]propan-2-amine
CID 63819430
1-[2-chloro-6-(4-methylphenyl)sulfanylphenyl]propan-2-amine
CID 63818585
1-(2-chloro-6-cyclohexylsulfanylphenyl)propan-2-amine
CID 55238553
1-[2-chloro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]propan-2-amine
CID 65040999
1-(2-chloro-6-pyrazin-2-ylsulfanylphenyl)propan-2-amine
CID 63818341
2-[2-(2-aminopropyl)-3-chlorophenoxy]butanenitrile
CID 114321896
N'-[2-(2-aminopropyl)-3-chlorophenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 63816000
1-(2-butan-2-ylsulfanylphenyl)propan-1-amine
CID 112678521
2-(2-amino-3-chlorophenyl)sulfanylpropan-1-ol
CID 104835639
1-(2-chloro-6-pyrrolidin-1-ylphenyl)propan-2-amine
CID 63787072
1-[2-chloro-6-(2-methylpropoxy)phenyl]propan-2-amine
CID 114321739
3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63817987

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine?
The IUPAC name of 1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine (CID 63835456) is 1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine.
What is the SMILES notation for 1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine?
The canonical SMILES for 1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine is CCC(C)Sc1cccc(Cl)c1CC(C)N.
What is the InChIKey of 1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine?
The InChIKey is AFNSJTMUNSUUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-4-10(3)16-13-7-5-6-12(14)11(13)8-9(2)15/h5-7,9-10H,4,8,15H2,1-3H3.
What are the key properties of 1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine?
1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine has a molecular weight of 257.83 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylsulfanyl-6-chlorophenyl)propan-2-amine is sourced from PubChem (CID 63835456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).