4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine

C15H20BrNO2S — CID 146092834

IUPAC4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine
SMILESBrc1cc2c(cc1CSCC1CCNCC1)OCCO2
InChIInChI=1S/C15H20BrNO2S/c16-13-8-15-14(18-5-6-19-15)7-12(13)10-20-9-11-1-3-17-4-2-11/h7-8,11,17H,1-6,9-10H2
InChIKeyUWZWAHWTNDNRLY-UHFFFAOYSA-N
MW358.30 g/mol
LogP3.45
Rot. Bonds4

About 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine

4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine (PubChem CID 146092834) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine.

Molecular Properties

Compound Name4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine
PubChem CID146092834
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine
SMILESBrc1cc2c(cc1CSCC1CCNCC1)OCCO2
InChIInChI=1S/C15H20BrNO2S/c16-13-8-15-14(18-5-6-19-15)7-12(13)10-20-9-11-1-3-17-4-2-11/h7-8,11,17H,1-6,9-10H2
InChIKeyUWZWAHWTNDNRLY-UHFFFAOYSA-N
XLogP3.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 28097118
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46634177
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78844397
3-(7-Bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)piperidine
CID 117501515
4-(5-Bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)piperidine
CID 117501574
4-(7-Bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)piperidine
CID 117501575
2-[(7-Bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 117511219
3-[(5-Bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 117511222
3-[(7-Bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 117511223
3-[(5-Bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117511225
4-[(5-Bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 117511226
4-[(7-Bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 117511227

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine?
The IUPAC name of 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine (CID 146092834) is 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine.
What is the SMILES notation for 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine?
The canonical SMILES for 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine is Brc1cc2c(cc1CSCC1CCNCC1)OCCO2.
What is the InChIKey of 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine?
The InChIKey is UWZWAHWTNDNRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2S/c16-13-8-15-14(18-5-6-19-15)7-12(13)10-20-9-11-1-3-17-4-2-11/h7-8,11,17H,1-6,9-10H2.
What are the key properties of 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine?
4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine has a molecular weight of 358.30 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]piperidine is sourced from PubChem (CID 146092834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).