1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine

C14H22ClNOS — CID 114792213

IUPAC1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine
SMILESCCCNC(CC)CS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClNOS/c1-3-9-16-14(4-2)11-18(17)10-12-5-7-13(15)8-6-12/h5-8,14,16H,3-4,9-11H2,1-2H3
InChIKeySJLROHIGDYFHKF-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.37
Rot. Bonds8

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

1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine (PubChem CID 114792213) has the molecular formula C14H22ClNOS and a molecular weight of 287.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine
PubChem CID114792213
Molecular FormulaC14H22ClNOS
Molecular Weight287.86 g/mol
Exact Mass287.11
IUPAC Name1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine
SMILESCCCNC(CC)CS(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClNOS/c1-3-9-16-14(4-2)11-18(17)10-12-5-7-13(15)8-6-12/h5-8,14,16H,3-4,9-11H2,1-2H3
InChIKeySJLROHIGDYFHKF-UHFFFAOYSA-N
XLogP3.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine (CID 114792213) is 1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine is CCCNC(CC)CS(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine?
The InChIKey is SJLROHIGDYFHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNOS/c1-3-9-16-14(4-2)11-18(17)10-12-5-7-13(15)8-6-12/h5-8,14,16H,3-4,9-11H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine?
1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine has a molecular weight of 287.86 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfinyl]-N-propylbutan-2-amine is sourced from PubChem (CID 114792213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).