7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C15H14ClNO2S — CID 43260248

IUPAC7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESNc1cc2c(cc1CSc1ccc(Cl)cc1)OCCO2
InChIInChI=1S/C15H14ClNO2S/c16-11-1-3-12(4-2-11)20-9-10-7-14-15(8-13(10)17)19-6-5-18-14/h1-4,7-8H,5-6,9,17H2
InChIKeyKLJLUDOFCOYLPJ-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.99
Rot. Bonds3

About 7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43260248) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound Name7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43260248
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESNc1cc2c(cc1CSc1ccc(Cl)cc1)OCCO2
InChIInChI=1S/C15H14ClNO2S/c16-11-1-3-12(4-2-11)20-9-10-7-14-15(8-13(10)17)19-6-5-18-14/h1-4,7-8H,5-6,9,17H2
InChIKeyKLJLUDOFCOYLPJ-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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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of 7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43260248) is 7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for 7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for 7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Nc1cc2c(cc1CSc1ccc(Cl)cc1)OCCO2.
What is the InChIKey of 7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is KLJLUDOFCOYLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c16-11-1-3-12(4-2-11)20-9-10-7-14-15(8-13(10)17)19-6-5-18-14/h1-4,7-8H,5-6,9,17H2.
What are the key properties of 7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine 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 7-[(4-chlorophenyl)sulfanylmethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43260248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).