CID 163547828

C8H15FNO3S+ — CID 163547828

IUPAC—
SMILESCC(C)(C(=O)O)[SH+](=O)N1CCC(F)C1
InChIInChI=1S/C8H14FNO3S/c1-8(2,7(11)12)14(13)10-4-3-6(9)5-10/h6H,3-5H2,1-2H3,(H,11,12)/p+1
InChIKeyFGNUMVSWPCRLQZ-UHFFFAOYSA-O
MW224.28 g/mol
LogP0.50
Rot. Bonds3

About CID 163547828

CID 163547828 (PubChem CID 163547828) has the molecular formula C8H15FNO3S+ and a molecular weight of 224.28 g/mol.

Molecular Properties

Compound NameCID 163547828
PubChem CID163547828
Molecular FormulaC8H15FNO3S+
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Name—
SMILESCC(C)(C(=O)O)[SH+](=O)N1CCC(F)C1
InChIInChI=1S/C8H14FNO3S/c1-8(2,7(11)12)14(13)10-4-3-6(9)5-10/h6H,3-5H2,1-2H3,(H,11,12)/p+1
InChIKeyFGNUMVSWPCRLQZ-UHFFFAOYSA-O
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

2-[(3R)-3-fluoropyrrolidin-1-yl]sulfonyl-2-methylpropanoic acid
CID 59267893
2-(3-Fluoropyrrolidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 68782163
2-[(3R)-3-fluoropyrrolidin-1-yl]sulfinyl-2-methylpropanoic acid
CID 70897107
2-(3-Fluoropyrrolidin-1-yl)sulfinyl-2-methylpropanoic acid
CID 77948586
2-(3-Fluoropyrrolidin-1-yl)sulfanyl-2-methylpropanoic acid
CID 143803297
CID 143964848
CID 143964848
2-Methyl-2-pyrrolidin-1-ylsulfonylpropanoic acid
CID 59634214
2-Methyl-2-pyrrolidin-1-ylsulfanylpropanoic acid
CID 143803311

Frequently Asked Questions

What is the IUPAC name of CID 163547828?
The IUPAC name of CID 163547828 (CID 163547828) is not available.
What is the SMILES notation for CID 163547828?
The canonical SMILES for CID 163547828 is CC(C)(C(=O)O)[SH+](=O)N1CCC(F)C1.
What is the InChIKey of CID 163547828?
The InChIKey is FGNUMVSWPCRLQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14FNO3S/c1-8(2,7(11)12)14(13)10-4-3-6(9)5-10/h6H,3-5H2,1-2H3,(H,11,12)/p+1.
What are the key properties of CID 163547828?
CID 163547828 has a molecular weight of 224.28 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163547828 is sourced from PubChem (CID 163547828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).