2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol

C12H17NO3S — CID 63924287

IUPAC2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
SMILESO=S1(=O)CCCC(NCc2ccccc2O)C1
InChIInChI=1S/C12H17NO3S/c14-12-6-2-1-4-10(12)8-13-11-5-3-7-17(15,16)9-11/h1-2,4,6,11,13-14H,3,5,7-9H2
InChIKeyYHUKLQCKSXWIEZ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.06
Rot. Bonds3

About 2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol

2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol (PubChem CID 63924287) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
PubChem CID63924287
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
SMILESO=S1(=O)CCCC(NCc2ccccc2O)C1
InChIInChI=1S/C12H17NO3S/c14-12-6-2-1-4-10(12)8-13-11-5-3-7-17(15,16)9-11/h1-2,4,6,11,13-14H,3,5,7-9H2
InChIKeyYHUKLQCKSXWIEZ-UHFFFAOYSA-N
XLogP1.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63922713
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine
CID 63923303
3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103251408
3-[[(1,1-dioxothian-3-yl)amino]methyl]furan-2-carboxylic acid
CID 103251395
(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine
CID 164633540
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63922314
1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thian-3-amine
CID 66416465
N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924086
2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol
CID 43190971
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine
CID 63922530

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol (CID 63924287) is 2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol is O=S1(=O)CCCC(NCc2ccccc2O)C1.
What is the InChIKey of 2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol?
The InChIKey is YHUKLQCKSXWIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c14-12-6-2-1-4-10(12)8-13-11-5-3-7-17(15,16)9-11/h1-2,4,6,11,13-14H,3,5,7-9H2.
What are the key properties of 2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol?
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol has a molecular weight of 255.34 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol is sourced from PubChem (CID 63924287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).