tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate

C11H20ClNO3S — CID 165452616

IUPACtert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CS(=O)Cl)C1
InChIInChI=1S/C11H20ClNO3S/c1-11(2,3)16-10(14)13-6-4-5-9(7-13)8-17(12)15/h9H,4-8H2,1-3H3
InChIKeyDFDOUGWFTBZQRL-UHFFFAOYSA-N
MW281.80 g/mol
LogP2.54
Rot. Bonds2

About tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate

tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate (PubChem CID 165452616) has the molecular formula C11H20ClNO3S and a molecular weight of 281.80 g/mol. Its IUPAC name is tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate
PubChem CID165452616
Molecular FormulaC11H20ClNO3S
Molecular Weight281.80 g/mol
Exact Mass281.09
IUPAC Nametert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CS(=O)Cl)C1
InChIInChI=1S/C11H20ClNO3S/c1-11(2,3)16-10(14)13-6-4-5-9(7-13)8-17(12)15/h9H,4-8H2,1-3H3
InChIKeyDFDOUGWFTBZQRL-UHFFFAOYSA-N
XLogP2.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.80
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 69161841
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl (3S)-3-[dideuterio(hydroxy)methyl]piperidine-1-carboxylate
CID 151334292
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176263
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172578
tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate (CID 165452616) is tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CS(=O)Cl)C1.
What is the InChIKey of tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate?
The InChIKey is DFDOUGWFTBZQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3S/c1-11(2,3)16-10(14)13-6-4-5-9(7-13)8-17(12)15/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate?
tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate has a molecular weight of 281.80 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 165452616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).