2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide

C10H18BrNOS — CID 107295512

IUPAC2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide
SMILESCC(C)C(Br)C(=O)NCC1CCSC1
InChIInChI=1S/C10H18BrNOS/c1-7(2)9(11)10(13)12-5-8-3-4-14-6-8/h7-9H,3-6H2,1-2H3,(H,12,13)
InChIKeyFXRYGDMPXBDIAN-UHFFFAOYSA-N
MW280.23 g/mol
LogP2.28
Rot. Bonds4

About 2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide

2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide (PubChem CID 107295512) has the molecular formula C10H18BrNOS and a molecular weight of 280.23 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide
PubChem CID107295512
Molecular FormulaC10H18BrNOS
Molecular Weight280.23 g/mol
Exact Mass279.03
IUPAC Name2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide
SMILESCC(C)C(Br)C(=O)NCC1CCSC1
InChIInChI=1S/C10H18BrNOS/c1-7(2)9(11)10(13)12-5-8-3-4-14-6-8/h7-9H,3-6H2,1-2H3,(H,12,13)
InChIKeyFXRYGDMPXBDIAN-UHFFFAOYSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-methyl-N-(thiolan-3-ylmethyl)pentanamide
CID 107296003
2-(aminomethyl)-3-methyl-N-(thiolan-3-ylmethyl)butanamide
CID 107296178
2-cyano-3-methyl-N-(thiolan-3-ylmethyl)butanamide
CID 107296189
(2S)-2-amino-N-(thiolan-3-ylmethyl)hexanamide
CID 107296121
1-propan-2-yl-3-(thiolan-3-ylmethyl)urea
CID 107295543
2-(aminomethyl)-4-methyl-N-(thiolan-3-ylmethyl)pentanamide
CID 107296028
2-methyl-N-(thian-4-ylmethyl)propanamide
CID 115625101
2-methyl-3-(thiolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107297388
2-(aminomethyl)-N-(thiolan-3-ylmethyl)pentanamide
CID 107296139
1-ethyl-1-methyl-3-(thiolan-3-ylmethyl)urea
CID 107295561
4-amino-3-methyl-N-(thiolan-3-ylmethyl)butanamide
CID 107296156
2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
CID 107297462

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide?
The IUPAC name of 2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide (CID 107295512) is 2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide is CC(C)C(Br)C(=O)NCC1CCSC1.
What is the InChIKey of 2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide?
The InChIKey is FXRYGDMPXBDIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNOS/c1-7(2)9(11)10(13)12-5-8-3-4-14-6-8/h7-9H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide?
2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide has a molecular weight of 280.23 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-(thiolan-3-ylmethyl)butanamide is sourced from PubChem (CID 107295512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).