2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol

C10H13NO3S — CID 105484645

IUPAC2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol
SMILESO=S1(=O)CCNC(c2ccccc2O)C1
InChIInChI=1S/C10H13NO3S/c12-10-4-2-1-3-8(10)9-7-15(13,14)6-5-11-9/h1-4,9,11-12H,5-7H2
InChIKeyLFAOGMQSIIEGMR-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.45
Rot. Bonds1

About 2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol

2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol (PubChem CID 105484645) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol
PubChem CID105484645
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol
SMILESO=S1(=O)CCNC(c2ccccc2O)C1
InChIInChI=1S/C10H13NO3S/c12-10-4-2-1-3-8(10)9-7-15(13,14)6-5-11-9/h1-4,9,11-12H,5-7H2
InChIKeyLFAOGMQSIIEGMR-UHFFFAOYSA-N
XLogP0.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.45
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

3-(2-chlorophenyl)-1,4-thiazepane 1,1-dioxide
CID 66217551
3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide
CID 66217554
2-(azetidin-2-yl)phenol
CID 55282316
2-(2-hydroxyphenyl)piperidin-4-one
CID 75982706
3-(4-methoxy-2,3-dimethylphenyl)-1,4-thiazinane 1,1-dioxide
CID 82305632
2-morpholin-3-ylphenol
CID 55294349
2-(4-methylpiperazin-2-yl)phenol
CID 83445266
3-benzyl-1,4-thiazinane 1,1-dioxide
CID 65170799
3-(5-fluoro-2-pyridinyl)-1,4-thiazinane 1,1-dioxide
CID 83129631
3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide
CID 66220513
3-(1H-imidazol-5-yl)-1,4-thiazinane 1,1-dioxide
CID 105453528
4-(2-hydroxyphenyl)-1,1-dioxothiolane-3-carboxylic acid
CID 84805326

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol (CID 105484645) is 2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol is O=S1(=O)CCNC(c2ccccc2O)C1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol?
The InChIKey is LFAOGMQSIIEGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c12-10-4-2-1-3-8(10)9-7-15(13,14)6-5-11-9/h1-4,9,11-12H,5-7H2.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol?
2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol has a molecular weight of 227.28 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol is sourced from PubChem (CID 105484645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).