sulfanyl 4-methylpiperidine-1-carboxylate

C7H13NO2S — CID 89011806

IUPACsulfanyl 4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OS)CC1
InChIInChI=1S/C7H13NO2S/c1-6-2-4-8(5-3-6)7(9)10-11/h6,11H,2-5H2,1H3
InChIKeyVXIULFJXQYCYDN-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.70
Rot. Bonds

About sulfanyl 4-methylpiperidine-1-carboxylate

sulfanyl 4-methylpiperidine-1-carboxylate (PubChem CID 89011806) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is sulfanyl 4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namesulfanyl 4-methylpiperidine-1-carboxylate
PubChem CID89011806
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Namesulfanyl 4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OS)CC1
InChIInChI=1S/C7H13NO2S/c1-6-2-4-8(5-3-6)7(9)10-11/h6,11H,2-5H2,1H3
InChIKeyVXIULFJXQYCYDN-UHFFFAOYSA-N
XLogP1.70
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylazocane-1-carboxylate
CID 91583832
azetidin-3-yl 4-methylpiperidine-1-carboxylate
CID 79337031
methyl 4-methylpiperidine-1-carboxylate;4-methyloxane
CID 90741122
butan-2-yl 4-methylpiperidine-1-carboxylate
CID 58345850
ethyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113003136
3-bromopropyl 4-methylpiperidine-1-carboxylate
CID 103970714
8-azabicyclo[3.2.1]octan-3-yl 4-methylpiperidine-1-carboxylate
CID 114199761
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
but-3-ynyl 4-methylpiperidine-1-carboxylate
CID 89002890
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone
CID 16769494
(4-hydroxypiperidin-1-yl)-(4-methylpiperidin-1-yl)methanone
CID 58959877
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240

Frequently Asked Questions

What is the IUPAC name of sulfanyl 4-methylpiperidine-1-carboxylate?
The IUPAC name of sulfanyl 4-methylpiperidine-1-carboxylate (CID 89011806) is sulfanyl 4-methylpiperidine-1-carboxylate.
What is the SMILES notation for sulfanyl 4-methylpiperidine-1-carboxylate?
The canonical SMILES for sulfanyl 4-methylpiperidine-1-carboxylate is CC1CCN(C(=O)OS)CC1.
What is the InChIKey of sulfanyl 4-methylpiperidine-1-carboxylate?
The InChIKey is VXIULFJXQYCYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-6-2-4-8(5-3-6)7(9)10-11/h6,11H,2-5H2,1H3.
What are the key properties of sulfanyl 4-methylpiperidine-1-carboxylate?
sulfanyl 4-methylpiperidine-1-carboxylate has a molecular weight of 175.25 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 89011806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).