4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid

C15H22ClNO2S — CID 64712032

IUPAC4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)Sc1ccccc1Cl)C(=O)O
InChIInChI=1S/C15H22ClNO2S/c1-4-9-17-15(3,14(18)19)10-11(2)20-13-8-6-5-7-12(13)16/h5-8,11,17H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyPIZISXOYJLQPPZ-UHFFFAOYSA-N
MW315.87 g/mol
LogP4.05
Rot. Bonds8

About 4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid

4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid (PubChem CID 64712032) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
PubChem CID64712032
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CC(C)Sc1ccccc1Cl)C(=O)O
InChIInChI=1S/C15H22ClNO2S/c1-4-9-17-15(3,14(18)19)10-11(2)20-13-8-6-5-7-12(13)16/h5-8,11,17H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyPIZISXOYJLQPPZ-UHFFFAOYSA-N
XLogP4.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
The IUPAC name of 4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid (CID 64712032) is 4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid.
What is the SMILES notation for 4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
The canonical SMILES for 4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid is CCCNC(C)(CC(C)Sc1ccccc1Cl)C(=O)O.
What is the InChIKey of 4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
The InChIKey is PIZISXOYJLQPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-4-9-17-15(3,14(18)19)10-11(2)20-13-8-6-5-7-12(13)16/h5-8,11,17H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid?
4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid has a molecular weight of 315.87 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid is sourced from PubChem (CID 64712032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).