3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol

C11H16N2O3S — CID 115101053

IUPAC3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol
SMILESO=S1(=O)CCNCCN1Cc1cccc(O)c1
InChIInChI=1S/C11H16N2O3S/c14-11-3-1-2-10(8-11)9-13-6-4-12-5-7-17(13,15)16/h1-3,8,12,14H,4-7,9H2
InChIKeyCVJQRXCGCZIJRR-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.13
Rot. Bonds2

About 3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol

3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol (PubChem CID 115101053) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol
PubChem CID115101053
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol
SMILESO=S1(=O)CCNCCN1Cc1cccc(O)c1
InChIInChI=1S/C11H16N2O3S/c14-11-3-1-2-10(8-11)9-13-6-4-12-5-7-17(13,15)16/h1-3,8,12,14H,4-7,9H2
InChIKeyCVJQRXCGCZIJRR-UHFFFAOYSA-N
XLogP0.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one
CID 115100485
2-[(3-fluorophenyl)methyl]-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
CID 115101189
3-(2-amino-2-piperazin-1-ylpropyl)phenol
CID 84748340
3-(3-amino-2-methyl-2-piperazin-1-ylpropyl)phenol
CID 84752324
[3-(piperazin-1-ylmethyl)phenyl]methanol
CID 23023149
4-[3-[(1,1-dioxothiazinan-2-yl)methyl]phenyl]but-3-yn-1-ol
CID 116816644
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140032
3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]phenol;hydrochloride
CID 120910881
5-benzyl-1,4,5-oxathiazocane 4,4-dioxide
CID 24816470
3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 82187897
3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]phenol;hydrochloride
CID 120780112
3-(10H-phenazin-5-ylmethyl)phenol
CID 166831054

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol?
The IUPAC name of 3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol (CID 115101053) is 3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol.
What is the SMILES notation for 3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol?
The canonical SMILES for 3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol is O=S1(=O)CCNCCN1Cc1cccc(O)c1.
What is the InChIKey of 3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol?
The InChIKey is CVJQRXCGCZIJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c14-11-3-1-2-10(8-11)9-13-6-4-12-5-7-17(13,15)16/h1-3,8,12,14H,4-7,9H2.
What are the key properties of 3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol?
3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol has a molecular weight of 256.33 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2,5-thiadiazepan-2-yl)methyl]phenol is sourced from PubChem (CID 115101053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).