(methylsulfanylmethylamino) piperidine-1-carboxylate

C8H16N2O2S — CID 87375560

IUPAC(methylsulfanylmethylamino) piperidine-1-carboxylate
SMILESCSCNOC(=O)N1CCCCC1
InChIInChI=1S/C8H16N2O2S/c1-13-7-9-12-8(11)10-5-3-2-4-6-10/h9H,2-7H2,1H3
InChIKeyCBVXIFOUZLKAHK-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.43
Rot. Bonds3

About (methylsulfanylmethylamino) piperidine-1-carboxylate

(methylsulfanylmethylamino) piperidine-1-carboxylate (PubChem CID 87375560) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is (methylsulfanylmethylamino) piperidine-1-carboxylate.

Molecular Properties

Compound Name(methylsulfanylmethylamino) piperidine-1-carboxylate
PubChem CID87375560
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name(methylsulfanylmethylamino) piperidine-1-carboxylate
SMILESCSCNOC(=O)N1CCCCC1
InChIInChI=1S/C8H16N2O2S/c1-13-7-9-12-8(11)10-5-3-2-4-6-10/h9H,2-7H2,1H3
InChIKeyCBVXIFOUZLKAHK-UHFFFAOYSA-N
XLogP1.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(cyclopropylmethylamino) piperidine-1-carboxylate
CID 142606376
piperidine-1-carboperoxoic acid
CID 18434275
ethyl azacycloundecane-1-carboxylate
CID 67670496
[(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate
CID 175316788
propanoyl piperidine-1-carboxylate
CID 142786690
CID 123683302
CID 123683302
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
acetylsulfanylmethyl azepane-1-carboxylate
CID 141043409
propyl azepane-1-carboxylate
CID 91585333
(2-methoxy-2-oxoethyl) pyrrolidine-1-carboxylate
CID 118050079
fluoromethyl piperidine-1-carboxylate
CID 141168732
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344

Frequently Asked Questions

What is the IUPAC name of (methylsulfanylmethylamino) piperidine-1-carboxylate?
The IUPAC name of (methylsulfanylmethylamino) piperidine-1-carboxylate (CID 87375560) is (methylsulfanylmethylamino) piperidine-1-carboxylate.
What is the SMILES notation for (methylsulfanylmethylamino) piperidine-1-carboxylate?
The canonical SMILES for (methylsulfanylmethylamino) piperidine-1-carboxylate is CSCNOC(=O)N1CCCCC1.
What is the InChIKey of (methylsulfanylmethylamino) piperidine-1-carboxylate?
The InChIKey is CBVXIFOUZLKAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-13-7-9-12-8(11)10-5-3-2-4-6-10/h9H,2-7H2,1H3.
What are the key properties of (methylsulfanylmethylamino) piperidine-1-carboxylate?
(methylsulfanylmethylamino) piperidine-1-carboxylate has a molecular weight of 204.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (methylsulfanylmethylamino) piperidine-1-carboxylate is sourced from PubChem (CID 87375560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).