(3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone

C13H16BrNOS2 — CID 81261701

IUPAC(3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCSC2)N1CCCC(Br)C1
InChIInChI=1S/C13H16BrNOS2/c14-10-2-1-4-15(7-10)13(16)12-6-9-8-17-5-3-11(9)18-12/h6,10H,1-5,7-8H2
InChIKeyVYPCZJPAFHSEPJ-UHFFFAOYSA-N
MW346.32 g/mol
LogP3.54
Rot. Bonds1

About (3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone

(3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone (PubChem CID 81261701) has the molecular formula C13H16BrNOS2 and a molecular weight of 346.32 g/mol. Its IUPAC name is (3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone.

Molecular Properties

Compound Name(3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
PubChem CID81261701
Molecular FormulaC13H16BrNOS2
Molecular Weight346.32 g/mol
Exact Mass344.99
IUPAC Name(3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCSC2)N1CCCC(Br)C1
InChIInChI=1S/C13H16BrNOS2/c14-10-2-1-4-15(7-10)13(16)12-6-9-8-17-5-3-11(9)18-12/h6,10H,1-5,7-8H2
InChIKeyVYPCZJPAFHSEPJ-UHFFFAOYSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 102983548
[3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261792
[(3R)-3-aminopyrrolidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 113282290
2-[1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 81269373
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)piperidine-4-carbonitrile
CID 80709755
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81262008
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261401
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 81261126
(3-aminopiperidin-1-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119378461
[3-(methylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 62536195
[3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43403274
(3-aminopiperidin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride
CID 119378375

Frequently Asked Questions

What is the IUPAC name of (3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The IUPAC name of (3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone (CID 81261701) is (3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone.
What is the SMILES notation for (3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The canonical SMILES for (3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone is O=C(c1cc2c(s1)CCSC2)N1CCCC(Br)C1.
What is the InChIKey of (3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The InChIKey is VYPCZJPAFHSEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS2/c14-10-2-1-4-15(7-10)13(16)12-6-9-8-17-5-3-11(9)18-12/h6,10H,1-5,7-8H2.
What are the key properties of (3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
(3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone has a molecular weight of 346.32 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone is sourced from PubChem (CID 81261701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).