2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol

C13H18BrNO3S — CID 126818902

IUPAC2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol
SMILESCC1CN(Cc2cccc(O)c2Br)CCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO3S/c1-10-7-15(5-6-19(17,18)9-10)8-11-3-2-4-12(16)13(11)14/h2-4,10,16H,5-9H2,1H3
InChIKeyYLAWFWREAJFPEE-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.02
Rot. Bonds2

About 2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol

2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol (PubChem CID 126818902) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol.

Molecular Properties

Compound Name2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol
PubChem CID126818902
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol
SMILESCC1CN(Cc2cccc(O)c2Br)CCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO3S/c1-10-7-15(5-6-19(17,18)9-10)8-11-3-2-4-12(16)13(11)14/h2-4,10,16H,5-9H2,1H3
InChIKeyYLAWFWREAJFPEE-UHFFFAOYSA-N
XLogP2.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chloroethyl)-6-methyl-1,4-thiazepane 1,1-dioxide
CID 118435739
2-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)ethanamine
CID 155393369
4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide
CID 146128990
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748
1-[(2-bromo-3-fluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918814
2-chloro-6-[(3-methylpiperidin-1-yl)methyl]phenol
CID 112553322
(6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 129402017
3-bromo-1-[(2-bromo-3-fluorophenyl)methyl]-4-methylpiperidine
CID 102960545
methyl 2-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate
CID 115462600
3-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine
CID 23396966
2-[[4,7-bis[(2-hydroxyphenyl)methyl]-5-methyl-1,4,7-triazonan-1-yl]methyl]phenol
CID 167685812
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline
CID 107347257

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol?
The IUPAC name of 2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol (CID 126818902) is 2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol.
What is the SMILES notation for 2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol?
The canonical SMILES for 2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol is CC1CN(Cc2cccc(O)c2Br)CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol?
The InChIKey is YLAWFWREAJFPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10-7-15(5-6-19(17,18)9-10)8-11-3-2-4-12(16)13(11)14/h2-4,10,16H,5-9H2,1H3.
What are the key properties of 2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol?
2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol has a molecular weight of 348.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]phenol is sourced from PubChem (CID 126818902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).