benzenethiol;formic acid;2-methylpyrrolidine

C12H19NO2S — CID 142344045

IUPACbenzenethiol;formic acid;2-methylpyrrolidine
SMILESCC1CCCN1.O=CO.Sc1ccccc1
InChIInChI=1S/C6H6S.C5H11N.CH2O2/c7-6-4-2-1-3-5-6;1-5-3-2-4-6-5;2-1-3/h1-5,7H;5-6H,2-4H2,1H3;1H,(H,2,3)
InChIKeyBRUZNADZUBJKAS-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.43
Rot. Bonds

About benzenethiol;formic acid;2-methylpyrrolidine

benzenethiol;formic acid;2-methylpyrrolidine (PubChem CID 142344045) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is benzenethiol;formic acid;2-methylpyrrolidine.

Molecular Properties

Compound Namebenzenethiol;formic acid;2-methylpyrrolidine
PubChem CID142344045
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Namebenzenethiol;formic acid;2-methylpyrrolidine
SMILESCC1CCCN1.O=CO.Sc1ccccc1
InChIInChI=1S/C6H6S.C5H11N.CH2O2/c7-6-4-2-1-3-5-6;1-5-3-2-4-6-5;2-1-3/h1-5,7H;5-6H,2-4H2,1H3;1H,(H,2,3)
InChIKeyBRUZNADZUBJKAS-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenethiol;formic acid;2-methylpyrrolidine?
The IUPAC name of benzenethiol;formic acid;2-methylpyrrolidine (CID 142344045) is benzenethiol;formic acid;2-methylpyrrolidine.
What is the SMILES notation for benzenethiol;formic acid;2-methylpyrrolidine?
The canonical SMILES for benzenethiol;formic acid;2-methylpyrrolidine is CC1CCCN1.O=CO.Sc1ccccc1.
What is the InChIKey of benzenethiol;formic acid;2-methylpyrrolidine?
The InChIKey is BRUZNADZUBJKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S.C5H11N.CH2O2/c7-6-4-2-1-3-5-6;1-5-3-2-4-6-5;2-1-3/h1-5,7H;5-6H,2-4H2,1H3;1H,(H,2,3).
What are the key properties of benzenethiol;formic acid;2-methylpyrrolidine?
benzenethiol;formic acid;2-methylpyrrolidine has a molecular weight of 241.36 g/mol, XLogP of 2.43, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;formic acid;2-methylpyrrolidine is sourced from PubChem (CID 142344045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).