4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine

C11H16ClNOS — CID 103291326

IUPAC4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine
SMILESNCCCCS(=O)Cc1ccccc1Cl
InChIInChI=1S/C11H16ClNOS/c12-11-6-2-1-5-10(11)9-15(14)8-4-3-7-13/h1-2,5-6H,3-4,7-9,13H2
InChIKeyBTHJQOPSDKONFC-UHFFFAOYSA-N
MW245.78 g/mol
LogP2.33
Rot. Bonds6

About 4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine

4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine (PubChem CID 103291326) has the molecular formula C11H16ClNOS and a molecular weight of 245.78 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine
PubChem CID103291326
Molecular FormulaC11H16ClNOS
Molecular Weight245.78 g/mol
Exact Mass245.06
IUPAC Name4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine
SMILESNCCCCS(=O)Cc1ccccc1Cl
InChIInChI=1S/C11H16ClNOS/c12-11-6-2-1-5-10(11)9-15(14)8-4-3-7-13/h1-2,5-6H,3-4,7-9,13H2
InChIKeyBTHJQOPSDKONFC-UHFFFAOYSA-N
XLogP2.33
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 52.33
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

3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine
CID 102864618
2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline
CID 103289261
3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine
CID 103290393
6-[(2-chlorophenyl)methylsulfinyl]-N-methylhexan-2-amine
CID 103290309
6-[(2-chlorophenyl)methylsulfinyl]hexan-3-one
CID 106808641
5-benzylsulfinylpentan-1-amine
CID 81329024
3-[(2-chloro-5-fluorophenyl)methylsulfinyl]propan-1-amine
CID 102621904
2-[2-[(2-chlorophenyl)methylsulfinyl]ethyl]cyclopentan-1-amine
CID 103290288
6-amino-1-(2-chlorophenyl)hexan-2-one
CID 116572051
3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline
CID 107350497
3-(3-aminopropylsulfinylmethyl)pyridine-2-carbonitrile
CID 81187209
3-[(2-chlorophenyl)methylsulfinyl]-1-(4-fluorophenyl)propan-1-one
CID 103291170

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine?
The IUPAC name of 4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine (CID 103291326) is 4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine.
What is the SMILES notation for 4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine?
The canonical SMILES for 4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine is NCCCCS(=O)Cc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine?
The InChIKey is BTHJQOPSDKONFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c12-11-6-2-1-5-10(11)9-15(14)8-4-3-7-13/h1-2,5-6H,3-4,7-9,13H2.
What are the key properties of 4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine?
4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine has a molecular weight of 245.78 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine is sourced from PubChem (CID 103291326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).