CID 163659243

C7H18NO2S+ — CID 163659243

IUPAC—
SMILESCCCCN(CCC)[SH+](=O)O
InChIInChI=1S/C7H17NO2S/c1-3-5-7-8(6-4-2)11(9)10/h3-7H2,1-2H3,(H,9,10)/p+1
InChIKeyISYONXOSNOPOIF-UHFFFAOYSA-O
MW180.29 g/mol
LogP1.58
Rot. Bonds6

About CID 163659243

CID 163659243 (PubChem CID 163659243) has the molecular formula C7H18NO2S+ and a molecular weight of 180.29 g/mol.

Molecular Properties

Compound NameCID 163659243
PubChem CID163659243
Molecular FormulaC7H18NO2S+
Molecular Weight180.29 g/mol
Exact Mass180.11
IUPAC Name—
SMILESCCCCN(CCC)[SH+](=O)O
InChIInChI=1S/C7H17NO2S/c1-3-5-7-8(6-4-2)11(9)10/h3-7H2,1-2H3,(H,9,10)/p+1
InChIKeyISYONXOSNOPOIF-UHFFFAOYSA-O
XLogP1.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163659243?
The IUPAC name of CID 163659243 (CID 163659243) is not available.
What is the SMILES notation for CID 163659243?
The canonical SMILES for CID 163659243 is CCCCN(CCC)[SH+](=O)O.
What is the InChIKey of CID 163659243?
The InChIKey is ISYONXOSNOPOIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H17NO2S/c1-3-5-7-8(6-4-2)11(9)10/h3-7H2,1-2H3,(H,9,10)/p+1.
What are the key properties of CID 163659243?
CID 163659243 has a molecular weight of 180.29 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163659243 is sourced from PubChem (CID 163659243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).