[(6R)-6-carboxy-7-sulfanylheptyl]azanium

C8H18NO2S+ — CID 78225490

IUPAC[(6R)-6-carboxy-7-sulfanylheptyl]azanium
SMILES[NH3+]CCCCC[C@@H](CS)C(=O)O
InChIInChI=1S/C8H17NO2S/c9-5-3-1-2-4-7(6-12)8(10)11/h7,12H,1-6,9H2,(H,10,11)/p+1/t7-/m0/s1
InChIKeyOWVFNXQLXNWAHW-ZETCQYMHSA-O
MW192.30 g/mol
LogP0.42
Rot. Bonds7

About [(6R)-6-carboxy-7-sulfanylheptyl]azanium

[(6R)-6-carboxy-7-sulfanylheptyl]azanium (PubChem CID 78225490) has the molecular formula C8H18NO2S+ and a molecular weight of 192.30 g/mol. Its IUPAC name is [(6R)-6-carboxy-7-sulfanylheptyl]azanium.

Molecular Properties

Compound Name[(6R)-6-carboxy-7-sulfanylheptyl]azanium
PubChem CID78225490
Molecular FormulaC8H18NO2S+
Molecular Weight192.30 g/mol
Exact Mass192.11
IUPAC Name[(6R)-6-carboxy-7-sulfanylheptyl]azanium
SMILES[NH3+]CCCCC[C@@H](CS)C(=O)O
InChIInChI=1S/C8H17NO2S/c9-5-3-1-2-4-7(6-12)8(10)11/h7,12H,1-6,9H2,(H,10,11)/p+1/t7-/m0/s1
InChIKeyOWVFNXQLXNWAHW-ZETCQYMHSA-O
XLogP0.42
TPSA64.94 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6R)-6-carboxy-7-sulfanylheptyl]azanium?
The IUPAC name of [(6R)-6-carboxy-7-sulfanylheptyl]azanium (CID 78225490) is [(6R)-6-carboxy-7-sulfanylheptyl]azanium.
What is the SMILES notation for [(6R)-6-carboxy-7-sulfanylheptyl]azanium?
The canonical SMILES for [(6R)-6-carboxy-7-sulfanylheptyl]azanium is [NH3+]CCCCC[C@@H](CS)C(=O)O.
What is the InChIKey of [(6R)-6-carboxy-7-sulfanylheptyl]azanium?
The InChIKey is OWVFNXQLXNWAHW-ZETCQYMHSA-O. The full InChI is InChI=1S/C8H17NO2S/c9-5-3-1-2-4-7(6-12)8(10)11/h7,12H,1-6,9H2,(H,10,11)/p+1/t7-/m0/s1.
What are the key properties of [(6R)-6-carboxy-7-sulfanylheptyl]azanium?
[(6R)-6-carboxy-7-sulfanylheptyl]azanium has a molecular weight of 192.30 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-carboxy-7-sulfanylheptyl]azanium is sourced from PubChem (CID 78225490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).