6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine

C14H18ClNO2S — CID 79957545

IUPAC6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC1SCCCC1Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H18ClNO2S/c1-9-11(3-2-6-19-9)16-12-8-14-13(7-10(12)15)17-4-5-18-14/h7-9,11,16H,2-6H2,1H3
InChIKeyUBXJJZHEYMAYBI-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.81
Rot. Bonds2

About 6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine

6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 79957545) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID79957545
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCC1SCCCC1Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H18ClNO2S/c1-9-11(3-2-6-19-9)16-12-8-14-13(7-10(12)15)17-4-5-18-14/h7-9,11,16H,2-6H2,1H3
InChIKeyUBXJJZHEYMAYBI-UHFFFAOYSA-N
XLogP3.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine
CID 102672773
N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine
CID 79957831
6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 81303298
6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine
CID 65044607
6-N-(2,3-dimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 43115457
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine
CID 103981021
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine
CID 81466228
6-chloro-N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 81233576
6-chloro-N-(2,2,5,5-tetramethyloxolan-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 79907143
2-chloro-N,N-dimethyl-5-[(2-methylthian-3-yl)amino]benzamide
CID 79957292
N-(3-chloro-2-imidazol-1-ylphenyl)-2-methylthian-3-amine
CID 79956645
6-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674585

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine (CID 79957545) is 6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine is CC1SCCCC1Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is UBXJJZHEYMAYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-9-11(3-2-6-19-9)16-12-8-14-13(7-10(12)15)17-4-5-18-14/h7-9,11,16H,2-6H2,1H3.
What are the key properties of 6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 299.82 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 79957545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).