2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid

C11H13NO3S — CID 64927564

IUPAC2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid
SMILESNC(=O)CCSc1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H13NO3S/c12-10(13)5-6-16-9-3-1-8(2-4-9)7-11(14)15/h1-4H,5-7H2,(H2,12,13)(H,14,15)
InChIKeyBSCXMUAGWHABSC-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.28
Rot. Bonds6

About 2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid

2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid (PubChem CID 64927564) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid
PubChem CID64927564
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid
SMILESNC(=O)CCSc1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H13NO3S/c12-10(13)5-6-16-9-3-1-8(2-4-9)7-11(14)15/h1-4H,5-7H2,(H2,12,13)(H,14,15)
InChIKeyBSCXMUAGWHABSC-UHFFFAOYSA-N
XLogP1.28
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid
CID 64926986
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603
2-[4-(3-methoxypropylsulfanyl)phenyl]acetic acid
CID 64928366
2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357
2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid
CID 65176720
2-(4-chlorosulfanylphenyl)acetic acid
CID 146211167
2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid
CID 106708527
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
3-(4-nonylphenyl)sulfanylpropanoic acid
CID 71334384
2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid
CID 77054679
2-[4-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]phenyl]acetic acid
CID 114786375

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid (CID 64927564) is 2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid is NC(=O)CCSc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid?
The InChIKey is BSCXMUAGWHABSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c12-10(13)5-6-16-9-3-1-8(2-4-9)7-11(14)15/h1-4H,5-7H2,(H2,12,13)(H,14,15).
What are the key properties of 2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid?
2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid has a molecular weight of 239.30 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 64927564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).