benzenethiol;methyl formate;2-methylpyrrolidine

C13H21NO2S — CID 142344065

IUPACbenzenethiol;methyl formate;2-methylpyrrolidine
SMILESCC1CCCN1.COC=O.Sc1ccccc1
InChIInChI=1S/C6H6S.C5H11N.C2H4O2/c7-6-4-2-1-3-5-6;1-5-3-2-4-6-5;1-4-2-3/h1-5,7H;5-6H,2-4H2,1H3;2H,1H3
InChIKeyGYOXJIVNBCSRHR-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.52
Rot. Bonds1

About benzenethiol;methyl formate;2-methylpyrrolidine

benzenethiol;methyl formate;2-methylpyrrolidine (PubChem CID 142344065) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is benzenethiol;methyl formate;2-methylpyrrolidine.

Molecular Properties

Compound Namebenzenethiol;methyl formate;2-methylpyrrolidine
PubChem CID142344065
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Namebenzenethiol;methyl formate;2-methylpyrrolidine
SMILESCC1CCCN1.COC=O.Sc1ccccc1
InChIInChI=1S/C6H6S.C5H11N.C2H4O2/c7-6-4-2-1-3-5-6;1-5-3-2-4-6-5;1-4-2-3/h1-5,7H;5-6H,2-4H2,1H3;2H,1H3
InChIKeyGYOXJIVNBCSRHR-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;methyl formate;2-methylpyrrolidine?
The IUPAC name of benzenethiol;methyl formate;2-methylpyrrolidine (CID 142344065) is benzenethiol;methyl formate;2-methylpyrrolidine.
What is the SMILES notation for benzenethiol;methyl formate;2-methylpyrrolidine?
The canonical SMILES for benzenethiol;methyl formate;2-methylpyrrolidine is CC1CCCN1.COC=O.Sc1ccccc1.
What is the InChIKey of benzenethiol;methyl formate;2-methylpyrrolidine?
The InChIKey is GYOXJIVNBCSRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S.C5H11N.C2H4O2/c7-6-4-2-1-3-5-6;1-5-3-2-4-6-5;1-4-2-3/h1-5,7H;5-6H,2-4H2,1H3;2H,1H3.
What are the key properties of benzenethiol;methyl formate;2-methylpyrrolidine?
benzenethiol;methyl formate;2-methylpyrrolidine has a molecular weight of 255.38 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;methyl formate;2-methylpyrrolidine is sourced from PubChem (CID 142344065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).