(3-amino-3-carboxypropyl)-dimethylsulfanium

C6H14NO2S+ — CID 458

IUPAC(3-amino-3-carboxypropyl)-dimethylsulfanium
SMILESC[S+](C)CCC(N)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1
InChIKeyYDBYJHTYSHBBAU-UHFFFAOYSA-O
MW164.25 g/mol
LogP-0.33
Rot. Bonds4

About (3-amino-3-carboxypropyl)-dimethylsulfanium

(3-amino-3-carboxypropyl)-dimethylsulfanium (PubChem CID 458) has the molecular formula C6H14NO2S+ and a molecular weight of 164.25 g/mol. Its IUPAC name is (3-amino-3-carboxypropyl)-dimethylsulfanium.

Molecular Properties

Compound Name(3-amino-3-carboxypropyl)-dimethylsulfanium
PubChem CID458
Molecular FormulaC6H14NO2S+
Molecular Weight164.25 g/mol
Exact Mass164.07
IUPAC Name(3-amino-3-carboxypropyl)-dimethylsulfanium
SMILESC[S+](C)CCC(N)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1
InChIKeyYDBYJHTYSHBBAU-UHFFFAOYSA-O
XLogP-0.33
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

L-Methionine
CID 6137
L-Homocysteine
CID 91552
L-Ethionine
CID 25674
Carbocysteine
CID 193653
(+-)-Methionine
CID 876
D-Methionine
CID 84815
L-Cystathionine
CID 439258
Methionine Sulfoximine
CID 89034
S-(Carboxymethyl)cysteine
CID 1080
Methionine Sulfoxide
CID 158980
Vitamin U
CID 16217806
Methionine sulfoxide, DL-
CID 847

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-carboxypropyl)-dimethylsulfanium?
The IUPAC name of (3-amino-3-carboxypropyl)-dimethylsulfanium (CID 458) is (3-amino-3-carboxypropyl)-dimethylsulfanium.
What is the SMILES notation for (3-amino-3-carboxypropyl)-dimethylsulfanium?
The canonical SMILES for (3-amino-3-carboxypropyl)-dimethylsulfanium is C[S+](C)CCC(N)C(=O)O.
What is the InChIKey of (3-amino-3-carboxypropyl)-dimethylsulfanium?
The InChIKey is YDBYJHTYSHBBAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1.
What are the key properties of (3-amino-3-carboxypropyl)-dimethylsulfanium?
(3-amino-3-carboxypropyl)-dimethylsulfanium has a molecular weight of 164.25 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-carboxypropyl)-dimethylsulfanium is sourced from PubChem (CID 458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).