2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine

C11H16ClNS — CID 116937585

IUPAC2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine
SMILESCC(C)Sc1ccc(C(N)CCl)cc1
InChIInChI=1S/C11H16ClNS/c1-8(2)14-10-5-3-9(4-6-10)11(13)7-12/h3-6,8,11H,7,13H2,1-2H3
InChIKeyACRXDZDIOSSGOK-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.43
Rot. Bonds4

About 2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine

2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine (PubChem CID 116937585) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine
PubChem CID116937585
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine
SMILESCC(C)Sc1ccc(C(N)CCl)cc1
InChIInChI=1S/C11H16ClNS/c1-8(2)14-10-5-3-9(4-6-10)11(13)7-12/h3-6,8,11H,7,13H2,1-2H3
InChIKeyACRXDZDIOSSGOK-UHFFFAOYSA-N
XLogP3.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-propan-2-ylsulfanylphenyl)propan-1-amine
CID 95422491
2-fluoro-2-(4-propan-2-ylsulfanylphenyl)ethanamine
CID 105425831
(1S)-1-(4-propan-2-ylsulfanylphenyl)ethanol
CID 78951591
1-(4-propan-2-ylsulfanylphenyl)ethylhydrazine
CID 82470792
2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
CID 116934511
2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid
CID 116942259
1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943125
(1S)-1-(5-propan-2-ylsulfanyl-2-pyridinyl)propan-1-amine
CID 103938158
2-(4-propan-2-ylsulfanylphenyl)ethanamine
CID 63820186
N-methyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
CID 116949337
piperazin-1-yl-(4-propan-2-ylsulfanylphenyl)methanamine
CID 116939801
2-(4-propan-2-ylsulfanylphenyl)butanoic acid
CID 16640883

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine?
The IUPAC name of 2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine (CID 116937585) is 2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine.
What is the SMILES notation for 2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine?
The canonical SMILES for 2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine is CC(C)Sc1ccc(C(N)CCl)cc1.
What is the InChIKey of 2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine?
The InChIKey is ACRXDZDIOSSGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-8(2)14-10-5-3-9(4-6-10)11(13)7-12/h3-6,8,11H,7,13H2,1-2H3.
What are the key properties of 2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine?
2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine has a molecular weight of 229.78 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine is sourced from PubChem (CID 116937585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).