propyl 4-sulfanylpiperidine-1-carboxylate

C9H17NO2S — CID 142541970

IUPACpropyl 4-sulfanylpiperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC(S)CC1
InChIInChI=1S/C9H17NO2S/c1-2-7-12-9(11)10-5-3-8(13)4-6-10/h8,13H,2-7H2,1H3
InChIKeyCDEMBUPQIPFSIL-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.93
Rot. Bonds2

About propyl 4-sulfanylpiperidine-1-carboxylate

propyl 4-sulfanylpiperidine-1-carboxylate (PubChem CID 142541970) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is propyl 4-sulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-sulfanylpiperidine-1-carboxylate
PubChem CID142541970
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Namepropyl 4-sulfanylpiperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC(S)CC1
InChIInChI=1S/C9H17NO2S/c1-2-7-12-9(11)10-5-3-8(13)4-6-10/h8,13H,2-7H2,1H3
InChIKeyCDEMBUPQIPFSIL-UHFFFAOYSA-N
XLogP1.93
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl azepane-1-carboxylate
CID 91585333
ethane;2-[2-[2-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate
CID 142541989
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl aziridine-1-carboxylate
CID 12641
2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethyl 4-sulfanylpiperidine-1-carboxylate
CID 142541755
2-methoxyethyl 4-ethylpiperidine-1-carboxylate
CID 70658235
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
1-(4-sulfanylpiperidin-1-yl)ethanone
CID 91167607
2-(propylamino)ethyl 4-methylpiperidine-1-carboxylate
CID 79337921
butyl 5-methyl-1,4-diazepane-1-carboxylate
CID 82241789
2-hydroxyethyl 4-(diethylamino)piperidine-1-carboxylate
CID 79346546
ethane;propyl 4-prop-2-ynylpiperazine-1-carboxylate
CID 143179538

Frequently Asked Questions

What is the IUPAC name of propyl 4-sulfanylpiperidine-1-carboxylate?
The IUPAC name of propyl 4-sulfanylpiperidine-1-carboxylate (CID 142541970) is propyl 4-sulfanylpiperidine-1-carboxylate.
What is the SMILES notation for propyl 4-sulfanylpiperidine-1-carboxylate?
The canonical SMILES for propyl 4-sulfanylpiperidine-1-carboxylate is CCCOC(=O)N1CCC(S)CC1.
What is the InChIKey of propyl 4-sulfanylpiperidine-1-carboxylate?
The InChIKey is CDEMBUPQIPFSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-2-7-12-9(11)10-5-3-8(13)4-6-10/h8,13H,2-7H2,1H3.
What are the key properties of propyl 4-sulfanylpiperidine-1-carboxylate?
propyl 4-sulfanylpiperidine-1-carboxylate has a molecular weight of 203.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-sulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 142541970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).