3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline

C11H14ClNO2S — CID 43304493

IUPAC3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline
SMILESNc1cccc(Cl)c1SCC1CCOCO1
InChIInChI=1S/C11H14ClNO2S/c12-9-2-1-3-10(13)11(9)16-6-8-4-5-14-7-15-8/h1-3,8H,4-7,13H2
InChIKeyIAZDWUYNXUYPAO-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.78
Rot. Bonds3

About 3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline

3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline (PubChem CID 43304493) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is 3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline
PubChem CID43304493
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline
SMILESNc1cccc(Cl)c1SCC1CCOCO1
InChIInChI=1S/C11H14ClNO2S/c12-9-2-1-3-10(13)11(9)16-6-8-4-5-14-7-15-8/h1-3,8H,4-7,13H2
InChIKeyIAZDWUYNXUYPAO-UHFFFAOYSA-N
XLogP2.78
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-dioxan-4-ylmethylsulfanyl)-2-methylaniline
CID 79144478
3-chloro-2-[(5-methyloxolan-2-yl)methylsulfanyl]aniline
CID 103134801
2-(1,3-dioxan-4-ylmethylsulfanyl)-4-methylaniline
CID 79142122
3-chloro-2-(oxolan-3-ylsulfanyl)aniline
CID 63558962
6-(1,3-dioxan-4-ylmethylsulfanyl)pyridin-3-amine
CID 43301045
3-(2-chlorophenyl)-5-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690448
1-(2,6-dichlorophenyl)-N-[[(4R)-1,3-dioxan-4-yl]methyl]methanesulfonamide
CID 97076546
2-(2-amino-6-chlorophenyl)sulfanylacetic acid
CID 61318232
2-(2-bromoprop-2-enylsulfanyl)-3-chloroaniline
CID 60872440
5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole
CID 75412675
(1R)-1-(2-chlorophenyl)-N-(1,3-dioxan-4-ylmethyl)ethanamine
CID 81376970
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline?
The IUPAC name of 3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline (CID 43304493) is 3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline is Nc1cccc(Cl)c1SCC1CCOCO1.
What is the InChIKey of 3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline?
The InChIKey is IAZDWUYNXUYPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c12-9-2-1-3-10(13)11(9)16-6-8-4-5-14-7-15-8/h1-3,8H,4-7,13H2.
What are the key properties of 3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline?
3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline has a molecular weight of 259.76 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(1,3-dioxan-4-ylmethylsulfanyl)aniline is sourced from PubChem (CID 43304493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).