2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol

C11H13Cl2NO3S — CID 82977282

IUPAC2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol
SMILESO=S1(=O)CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C11H13Cl2NO3S/c12-9-5-8(11(15)10(13)6-9)7-14-1-3-18(16,17)4-2-14/h5-6,15H,1-4,7H2
InChIKeyXWLCYRHVXGGQQQ-UHFFFAOYSA-N
MW310.20 g/mol
LogP1.93
Rot. Bonds2

About 2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol

2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol (PubChem CID 82977282) has the molecular formula C11H13Cl2NO3S and a molecular weight of 310.20 g/mol. Its IUPAC name is 2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol
PubChem CID82977282
Molecular FormulaC11H13Cl2NO3S
Molecular Weight310.20 g/mol
Exact Mass309.00
IUPAC Name2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol
SMILESO=S1(=O)CCN(Cc2cc(Cl)cc(Cl)c2O)CC1
InChIInChI=1S/C11H13Cl2NO3S/c12-9-5-8(11(15)10(13)6-9)7-14-1-3-18(16,17)4-2-14/h5-6,15H,1-4,7H2
InChIKeyXWLCYRHVXGGQQQ-UHFFFAOYSA-N
XLogP1.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(azocan-1-ylmethyl)-4,6-dichlorophenol
CID 82977984
4-[(2,4-dichlorophenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 51108757
2-[(4-aminopiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 29009288
2-[(4-tert-butylpiperidin-1-yl)methyl]-4,6-dichlorophenol
CID 82986743
1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072097
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]-2-methoxyacetic acid
CID 167819970
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065574
2,4-dichloro-6-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenol
CID 80551519
2-[1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65069785
4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 135879443
2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82961970
2,4-dichloro-6-[[(2S)-2-[(2S)-1-[(3,5-dichloro-2-hydroxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]phenol
CID 101475533

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol (CID 82977282) is 2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol is O=S1(=O)CCN(Cc2cc(Cl)cc(Cl)c2O)CC1.
What is the InChIKey of 2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol?
The InChIKey is XWLCYRHVXGGQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO3S/c12-9-5-8(11(15)10(13)6-9)7-14-1-3-18(16,17)4-2-14/h5-6,15H,1-4,7H2.
What are the key properties of 2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol?
2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol has a molecular weight of 310.20 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenol is sourced from PubChem (CID 82977282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).