(1-carboxy-2-phenylsulfanylethyl)azanium

C9H12NO2S+ — CID 134856482

IUPAC(1-carboxy-2-phenylsulfanylethyl)azanium
SMILES[NH3+]C(CSc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1
InChIKeyXYUBQWNJDIAEES-UHFFFAOYSA-O
MW198.27 g/mol
LogP0.47
Rot. Bonds4

About (1-carboxy-2-phenylsulfanylethyl)azanium

(1-carboxy-2-phenylsulfanylethyl)azanium (PubChem CID 134856482) has the molecular formula C9H12NO2S+ and a molecular weight of 198.27 g/mol. Its IUPAC name is (1-carboxy-2-phenylsulfanylethyl)azanium.

Molecular Properties

Compound Name(1-carboxy-2-phenylsulfanylethyl)azanium
PubChem CID134856482
Molecular FormulaC9H12NO2S+
Molecular Weight198.27 g/mol
Exact Mass198.06
IUPAC Name(1-carboxy-2-phenylsulfanylethyl)azanium
SMILES[NH3+]C(CSc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1
InChIKeyXYUBQWNJDIAEES-UHFFFAOYSA-O
XLogP0.47
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

S-benzyl-L-cysteine
CID 193613
Phenylmercapturic Acid
CID 2723735
beta-Phenylcysteine
CID 119462
2-Acetamido-3-phenylsulfanylpropanoic acid
CID 95526
H-D-Cys(Bzl)-OH
CID 76454
S-Benzyl-L-homocysteine
CID 11736265
4-(Methylsulfinyl)-2-[(phenylsulfonyl)amino]butanoic acid
CID 2972647
2-(2-Phenylsulfanylethylamino)acetic acid
CID 12201850
2-Amino-3-benzylsulfanylpropanoic acid
CID 220175
Petiveriin
CID 16075057
S-phenyl-l-cysteine sulfoxide
CID 101712556
2-Benzenesulfonamido-4-(methylsulfanyl)butanoic acid
CID 3808366

Frequently Asked Questions

What is the IUPAC name of (1-carboxy-2-phenylsulfanylethyl)azanium?
The IUPAC name of (1-carboxy-2-phenylsulfanylethyl)azanium (CID 134856482) is (1-carboxy-2-phenylsulfanylethyl)azanium.
What is the SMILES notation for (1-carboxy-2-phenylsulfanylethyl)azanium?
The canonical SMILES for (1-carboxy-2-phenylsulfanylethyl)azanium is [NH3+]C(CSc1ccccc1)C(=O)O.
What is the InChIKey of (1-carboxy-2-phenylsulfanylethyl)azanium?
The InChIKey is XYUBQWNJDIAEES-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1.
What are the key properties of (1-carboxy-2-phenylsulfanylethyl)azanium?
(1-carboxy-2-phenylsulfanylethyl)azanium has a molecular weight of 198.27 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-2-phenylsulfanylethyl)azanium is sourced from PubChem (CID 134856482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).