(2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C16H24BrNOS — CID 175952959

IUPAC(2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILES[2H]N1CC[C@]2(C[C@@]1(C)C(C)(C)C)OCCc1sc(Br)cc12
InChIInChI=1S/C16H24BrNOS/c1-14(2,3)15(4)10-16(6-7-18-15)11-9-13(17)20-12(11)5-8-19-16/h9,18H,5-8,10H2,1-4H3/t15-,16+/m0/s1/i/hD
InChIKeyXSOZLAMRTARHGA-BGDWBTFSSA-N
MW359.35 g/mol
LogP4.47
Rot. Bonds

About (2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

(2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 175952959) has the molecular formula C16H24BrNOS and a molecular weight of 359.35 g/mol. Its IUPAC name is (2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name(2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID175952959
Molecular FormulaC16H24BrNOS
Molecular Weight359.35 g/mol
Exact Mass358.08
IUPAC Name(2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILES[2H]N1CC[C@]2(C[C@@]1(C)C(C)(C)C)OCCc1sc(Br)cc12
InChIInChI=1S/C16H24BrNOS/c1-14(2,3)15(4)10-16(6-7-18-15)11-9-13(17)20-12(11)5-8-19-16/h9,18H,5-8,10H2,1-4H3/t15-,16+/m0/s1/i/hD
InChIKeyXSOZLAMRTARHGA-BGDWBTFSSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of (2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 175952959) is (2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for (2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for (2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is [2H]N1CC[C@]2(C[C@@]1(C)C(C)(C)C)OCCc1sc(Br)cc12.
What is the InChIKey of (2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is XSOZLAMRTARHGA-BGDWBTFSSA-N. The full InChI is InChI=1S/C16H24BrNOS/c1-14(2,3)15(4)10-16(6-7-18-15)11-9-13(17)20-12(11)5-8-19-16/h9,18H,5-8,10H2,1-4H3/t15-,16+/m0/s1/i/hD.
What are the key properties of (2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
(2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 359.35 g/mol, XLogP of 4.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4R)-2-bromo-2'-tert-butyl-1'-deuterio-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 175952959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).