[(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium

C11H14NO2S+ — CID 134974589

IUPAC[(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium
SMILES[NH3+][C@@]1(C(=O)O)CC[C@@H]1Sc1ccccc1
InChIInChI=1S/C11H13NO2S/c12-11(10(13)14)7-6-9(11)15-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)/p+1/t9-,11-/m0/s1
InChIKeyYGGZHVJXUCIPST-ONGXEEELSA-O
MW224.31 g/mol
LogP1.01
Rot. Bonds3

About [(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium

[(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium (PubChem CID 134974589) has the molecular formula C11H14NO2S+ and a molecular weight of 224.31 g/mol. Its IUPAC name is [(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium.

Molecular Properties

Compound Name[(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium
PubChem CID134974589
Molecular FormulaC11H14NO2S+
Molecular Weight224.31 g/mol
Exact Mass224.07
IUPAC Name[(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium
SMILES[NH3+][C@@]1(C(=O)O)CC[C@@H]1Sc1ccccc1
InChIInChI=1S/C11H13NO2S/c12-11(10(13)14)7-6-9(11)15-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)/p+1/t9-,11-/m0/s1
InChIKeyYGGZHVJXUCIPST-ONGXEEELSA-O
XLogP1.01
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

beta-Phenylcysteine
CID 119462
S-Phenyl-DL-homocysteine
CID 97650
2-Amino-2-methyl-3-(phenylsulfanyl)propanoic acid
CID 61935546
2-Amino-3-phenylsulfanylpropionic acid
CID 3616750
S-phenyl-D-cysteine
CID 10965476
S-Phenyl-L-homocysteine
CID 21117208
S-phenylcysteine-d5
CID 129717858
(1-Carboxy-2-phenylsulfanylethyl)azanium
CID 134856482
[(1R,2R)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium
CID 134974393
2-Amino-6-(3,4-difluorophenyl)sulfanyl-2-methylhexanoic acid
CID 61929921
2-Amino-5-(3,4-difluorophenyl)sulfanyl-2-methylpentanoic acid
CID 61929922
Methyl 2-amino-5-(3,4-difluorophenyl)sulfanyl-2-methylpentanoate
CID 61929929

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium?
The IUPAC name of [(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium (CID 134974589) is [(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium.
What is the SMILES notation for [(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium?
The canonical SMILES for [(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium is [NH3+][C@@]1(C(=O)O)CC[C@@H]1Sc1ccccc1.
What is the InChIKey of [(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium?
The InChIKey is YGGZHVJXUCIPST-ONGXEEELSA-O. The full InChI is InChI=1S/C11H13NO2S/c12-11(10(13)14)7-6-9(11)15-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)/p+1/t9-,11-/m0/s1.
What are the key properties of [(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium?
[(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium has a molecular weight of 224.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-carboxy-2-phenylsulfanylcyclobutyl]azanium is sourced from PubChem (CID 134974589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).