4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide

C13H16BrNOS2 — CID 107032909

IUPAC4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide
SMILESCC1(CNC(=O)c2ccc(Br)cc2S)CCCS1
InChIInChI=1S/C13H16BrNOS2/c1-13(5-2-6-18-13)8-15-12(16)10-4-3-9(14)7-11(10)17/h3-4,7,17H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyLYWYYLQBLRIHQT-UHFFFAOYSA-N
MW346.32 g/mol
LogP3.75
Rot. Bonds3

About 4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide

4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide (PubChem CID 107032909) has the molecular formula C13H16BrNOS2 and a molecular weight of 346.32 g/mol. Its IUPAC name is 4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide
PubChem CID107032909
Molecular FormulaC13H16BrNOS2
Molecular Weight346.32 g/mol
Exact Mass344.99
IUPAC Name4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide
SMILESCC1(CNC(=O)c2ccc(Br)cc2S)CCCS1
InChIInChI=1S/C13H16BrNOS2/c1-13(5-2-6-18-13)8-15-12(16)10-4-3-9(14)7-11(10)17/h3-4,7,17H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyLYWYYLQBLRIHQT-UHFFFAOYSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 103759085
2-amino-5-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726929
2-amino-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80725565
2-fluoro-4-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113355644
4-chloro-2-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80544557
3-amino-6-bromo-N-[(2-methylthiolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114908042
4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80737207
3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 107952902
4-chloro-2-methoxy-N-[[(2S)-2-methylthiolan-2-yl]methyl]benzamide
CID 96541178
4-bromo-N-(1-methylcyclopentyl)-2-sulfanylbenzamide
CID 107023881
2-chloro-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 80528718
3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113347322

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide (CID 107032909) is 4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide is CC1(CNC(=O)c2ccc(Br)cc2S)CCCS1.
What is the InChIKey of 4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide?
The InChIKey is LYWYYLQBLRIHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS2/c1-13(5-2-6-18-13)8-15-12(16)10-4-3-9(14)7-11(10)17/h3-4,7,17H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide?
4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide has a molecular weight of 346.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-methylthiolan-2-yl)methyl]-2-sulfanylbenzamide is sourced from PubChem (CID 107032909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).