3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol

C12H16ClNO2S — CID 104665764

IUPAC3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol
SMILESO=S1CCC(NCc2c(O)cccc2Cl)CC1
InChIInChI=1S/C12H16ClNO2S/c13-11-2-1-3-12(15)10(11)8-14-9-4-6-17(16)7-5-9/h1-3,9,14-15H,4-8H2
InChIKeyAXDGCJDEEAEBJC-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.05
Rot. Bonds3

About 3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol

3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol (PubChem CID 104665764) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol
PubChem CID104665764
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol
SMILESO=S1CCC(NCc2c(O)cccc2Cl)CC1
InChIInChI=1S/C12H16ClNO2S/c13-11-2-1-3-12(15)10(11)8-14-9-4-6-17(16)7-5-9/h1-3,9,14-15H,4-8H2
InChIKeyAXDGCJDEEAEBJC-UHFFFAOYSA-N
XLogP2.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 113277184
3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol
CID 113346316
N-[(2,6-dichlorophenyl)methyl]piperidin-4-amine
CID 66519808
cyclopropyl-[4-[(2,6-dichlorophenyl)methylamino]piperidin-1-yl]methanone
CID 43434750
3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol
CID 78959324
N-[(2,6-dichlorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63454775
N-[(2,6-dichlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 43215915
3-chloro-2-[[(2,2-dimethylcyclopentyl)amino]methyl]phenol
CID 79831452
N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine
CID 113479791
3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 114322222
N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine
CID 55048533
2-[(2,6-dichlorophenyl)methylamino]cyclohexan-1-ol
CID 55063698

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol (CID 104665764) is 3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol is O=S1CCC(NCc2c(O)cccc2Cl)CC1.
What is the InChIKey of 3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol?
The InChIKey is AXDGCJDEEAEBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-11-2-1-3-12(15)10(11)8-14-9-4-6-17(16)7-5-9/h1-3,9,14-15H,4-8H2.
What are the key properties of 3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol?
3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol has a molecular weight of 273.78 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol is sourced from PubChem (CID 104665764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).