2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide

C13H16BrNO2S — CID 71989703

IUPAC2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCSCC1)c1ccccc1Br
InChIInChI=1S/C13H16BrNO2S/c14-11-4-2-1-3-10(11)12(16)15-9-13(17)5-7-18-8-6-13/h1-4,17H,5-9H2,(H,15,16)
InChIKeyNVSXDAVSUSPJSV-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.44
Rot. Bonds3

About 2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide

2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide (PubChem CID 71989703) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide
PubChem CID71989703
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCSCC1)c1ccccc1Br
InChIInChI=1S/C13H16BrNO2S/c14-11-4-2-1-3-10(11)12(16)15-9-13(17)5-7-18-8-6-13/h1-4,17H,5-9H2,(H,15,16)
InChIKeyNVSXDAVSUSPJSV-UHFFFAOYSA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-hydroxythian-4-yl)methyl]-2-methylpyridine-3-carboxamide
CID 111484670
N-[(4-hydroxythian-4-yl)methyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 111486618
3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484646
2-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625164
3-bromo-2-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 106548037
2-hydroxy-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 65113744
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484978
5-amino-2-bromo-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 65104033
2-fluoro-N-[(4-hydroxythian-4-yl)methyl]-5-methylbenzamide
CID 71989711
N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide
CID 111595874
2,5-dibromo-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 114372464
2-acetyl-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 111538677

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide?
The IUPAC name of 2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide (CID 71989703) is 2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide?
The canonical SMILES for 2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide is O=C(NCC1(O)CCSCC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide?
The InChIKey is NVSXDAVSUSPJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c14-11-4-2-1-3-10(11)12(16)15-9-13(17)5-7-18-8-6-13/h1-4,17H,5-9H2,(H,15,16).
What are the key properties of 2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide?
2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide has a molecular weight of 330.25 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-hydroxythian-4-yl)methyl]benzamide is sourced from PubChem (CID 71989703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).