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

C14H18BrNOS2 — CID 81261792

IUPAC[3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCSC2)N1CCCC(CBr)C1
InChIInChI=1S/C14H18BrNOS2/c15-7-10-2-1-4-16(8-10)14(17)13-6-11-9-18-5-3-12(11)19-13/h6,10H,1-5,7-9H2
InChIKeyGRHVWERDKJESQQ-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.78
Rot. Bonds2

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

[3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone (PubChem CID 81261792) has the molecular formula C14H18BrNOS2 and a molecular weight of 360.34 g/mol. Its IUPAC name is [3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
PubChem CID81261792
Molecular FormulaC14H18BrNOS2
Molecular Weight360.34 g/mol
Exact Mass359.00
IUPAC Name[3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCSC2)N1CCCC(CBr)C1
InChIInChI=1S/C14H18BrNOS2/c15-7-10-2-1-4-16(8-10)14(17)13-6-11-9-18-5-3-12(11)19-13/h6,10H,1-5,7-9H2
InChIKeyGRHVWERDKJESQQ-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.78
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-bromopiperidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261701
[(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
[3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43403274
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81262008
[4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 80678205
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl)piperidine-4-carbonitrile
CID 80709755
(3-aminopiperidin-1-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119378461
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 81261126
[3-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81104825
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone
CID 81261401

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The IUPAC name of [3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone (CID 81261792) is [3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The canonical SMILES for [3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone is O=C(c1cc2c(s1)CCSC2)N1CCCC(CBr)C1.
What is the InChIKey of [3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
The InChIKey is GRHVWERDKJESQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS2/c15-7-10-2-1-4-16(8-10)14(17)13-6-11-9-18-5-3-12(11)19-13/h6,10H,1-5,7-9H2.
What are the key properties of [3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone?
[3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone has a molecular weight of 360.34 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)piperidin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanone is sourced from PubChem (CID 81261792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).