3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine

C16H15NO2S2 — CID 115478830

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccsc1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15NO2S2/c17-6-1-2-12-5-9-20-16(12)11-21-13-3-4-14-15(10-13)19-8-7-18-14/h3-5,9-10H,6-8,11,17H2
InChIKeyDOKHMUIKHLCQRM-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.12
Rot. Bonds3

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine

3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 115478830) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine
PubChem CID115478830
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccsc1CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15NO2S2/c17-6-1-2-12-5-9-20-16(12)11-21-13-3-4-14-15(10-13)19-8-7-18-14/h3-5,9-10H,6-8,11,17H2
InChIKeyDOKHMUIKHLCQRM-UHFFFAOYSA-N
XLogP3.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine with MolForge

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-pyridinyl]methanamine
CID 115478681
2-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3,4-thiadiazole
CID 115479668
7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 71905169
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]thiophene-3-carboxamide
CID 2606705
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)-4-fluoroaniline
CID 78985185
6-[(2-bromophenyl)methylsulfanyl]-2,3-dihydro-1,4-benzodioxine
CID 78906295
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 43664426
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)pyridin-2-amine
CID 115480146
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)benzenecarboximidamide
CID 115478483
2-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)pyridine
CID 78918860
3-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)aniline
CID 115478403

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine (CID 115478830) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine is NCC#Cc1ccsc1CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is DOKHMUIKHLCQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c17-6-1-2-12-5-9-20-16(12)11-21-13-3-4-14-15(10-13)19-8-7-18-14/h3-5,9-10H,6-8,11,17H2.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine has a molecular weight of 317.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 115478830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).