3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline

C15H14ClNO2S — CID 115478403

IUPAC3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline
SMILESNc1cccc(Cl)c1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14ClNO2S/c16-12-2-1-3-13(17)11(12)9-20-10-4-5-14-15(8-10)19-7-6-18-14/h1-5,8H,6-7,9,17H2
InChIKeyYGNWZFNWIPBFQL-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.99
Rot. Bonds3

About 3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline

3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline (PubChem CID 115478403) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline
PubChem CID115478403
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline
SMILESNc1cccc(Cl)c1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14ClNO2S/c16-12-2-1-3-13(17)11(12)9-20-10-4-5-14-15(8-10)19-7-6-18-14/h1-5,8H,6-7,9,17H2
InChIKeyYGNWZFNWIPBFQL-UHFFFAOYSA-N
XLogP3.99
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[(4-methoxyphenyl)sulfanylmethyl]aniline
CID 63746464
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-4-fluoroaniline
CID 78985185
2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine
CID 78918860
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
CID 78906295
7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260248
[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478828
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine
CID 115480146
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-pyridinyl]methanamine
CID 115478681
2-chloro-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 4805905
21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 58954439
[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)phenyl]boronic acid
CID 115478827

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline?
The IUPAC name of 3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline (CID 115478403) is 3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline.
What is the SMILES notation for 3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline?
The canonical SMILES for 3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline is Nc1cccc(Cl)c1CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline?
The InChIKey is YGNWZFNWIPBFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c16-12-2-1-3-13(17)11(12)9-20-10-4-5-14-15(8-10)19-7-6-18-14/h1-5,8H,6-7,9,17H2.
What are the key properties of 3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline?
3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline has a molecular weight of 307.80 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline is sourced from PubChem (CID 115478403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).