3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine

C13H20ClNOS — CID 103290393

IUPAC3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCS(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H20ClNOS/c1-11(2)15-8-5-9-17(16)10-12-6-3-4-7-13(12)14/h3-4,6-7,11,15H,5,8-10H2,1-2H3
InChIKeyLWPMGUDHQOVCJO-UHFFFAOYSA-N
MW273.83 g/mol
LogP2.98
Rot. Bonds7

About 3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine

3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine (PubChem CID 103290393) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine
PubChem CID103290393
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCS(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H20ClNOS/c1-11(2)15-8-5-9-17(16)10-12-6-3-4-7-13(12)14/h3-4,6-7,11,15H,5,8-10H2,1-2H3
InChIKeyLWPMGUDHQOVCJO-UHFFFAOYSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-chlorophenyl)methylsulfinyl]-N-methylhexan-2-amine
CID 103290309
4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine
CID 103291326
N'-[(2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylbutane-1,4-diamine
CID 61417488
6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one
CID 106808641
2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline
CID 103289261
1-[(2-chlorophenyl)methylsulfinyl]-3-(2-methylpropylamino)propan-2-ol
CID 103291640
2-[(2-chlorophenyl)methylsulfinyl]-N-propylpentan-3-amine
CID 103290329
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
2-[(2-chlorophenyl)methylsulfinyl]propanenitrile
CID 103291281
2-[2-[(2-chlorophenyl)methylsulfinyl]ethyl]cyclopentan-1-amine
CID 103290288
methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
CID 103289225
1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene
CID 95329943

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine (CID 103290393) is 3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine is CC(C)NCCCS(=O)Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is LWPMGUDHQOVCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-11(2)15-8-5-9-17(16)10-12-6-3-4-7-13(12)14/h3-4,6-7,11,15H,5,8-10H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine?
3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 273.83 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 103290393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).