4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide

C9H18BrNOS — CID 65000575

IUPAC4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide
SMILESCCC(CBr)CN1CCS(=O)CC1
InChIInChI=1S/C9H18BrNOS/c1-2-9(7-10)8-11-3-5-13(12)6-4-11/h9H,2-8H2,1H3
InChIKeyHQPZCLRTBJZURY-UHFFFAOYSA-N
MW268.22 g/mol
LogP1.47
Rot. Bonds4

About 4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide

4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide (PubChem CID 65000575) has the molecular formula C9H18BrNOS and a molecular weight of 268.22 g/mol. Its IUPAC name is 4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide
PubChem CID65000575
Molecular FormulaC9H18BrNOS
Molecular Weight268.22 g/mol
Exact Mass267.03
IUPAC Name4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide
SMILESCCC(CBr)CN1CCS(=O)CC1
InChIInChI=1S/C9H18BrNOS/c1-2-9(7-10)8-11-3-5-13(12)6-4-11/h9H,2-8H2,1H3
InChIKeyHQPZCLRTBJZURY-UHFFFAOYSA-N
XLogP1.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-2-methylpropyl)-1,4-thiazinane 1-oxide
CID 64996346
1-[2-(bromomethyl)butyl]-4-ethylpiperazine
CID 65000720
1-[2-(bromomethyl)butyl]-N,N-dimethylpiperidin-4-amine
CID 65000171
1-[2-(bromomethyl)butyl]-4-propan-2-ylazepane
CID 64997806
4-(2-bromo-3,3,3-trifluoropropyl)-1,4-thiazinane 1-oxide
CID 64758744
3-methyl-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]butan-1-amine
CID 65233064
(2R,6S)-4-[2-(bromomethyl)butyl]-2,6-dimethylmorpholine
CID 104960002
2-(ethylamino)-1-(1-oxo-1,4-thiazinan-4-yl)pentan-3-one
CID 71154702
2-[2-(bromomethyl)butyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79935696
2-[2-(bromomethyl)butyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862602
1-[2-(bromomethyl)pentyl]-4-butan-2-ylpiperazine
CID 65012847
1-(2-ethylbutyl)-2,3,6,7-tetrahydroazepine
CID 145001252

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide (CID 65000575) is 4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide is CCC(CBr)CN1CCS(=O)CC1.
What is the InChIKey of 4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide?
The InChIKey is HQPZCLRTBJZURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNOS/c1-2-9(7-10)8-11-3-5-13(12)6-4-11/h9H,2-8H2,1H3.
What are the key properties of 4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide?
4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide has a molecular weight of 268.22 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)butyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 65000575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).