N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine

C14H19NO2S — CID 103701576

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine
SMILESc1cc(CNC2CCSC2)c2c(c1)OCCCO2
InChIInChI=1S/C14H19NO2S/c1-3-11(9-15-12-5-8-18-10-12)14-13(4-1)16-6-2-7-17-14/h1,3-4,12,15H,2,5-10H2
InChIKeyJEBDPBXERYRNGY-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.44
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine (PubChem CID 103701576) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine
PubChem CID103701576
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine
SMILESc1cc(CNC2CCSC2)c2c(c1)OCCCO2
InChIInChI=1S/C14H19NO2S/c1-3-11(9-15-12-5-8-18-10-12)14-13(4-1)16-6-2-7-17-14/h1,3-4,12,15H,2,5-10H2
InChIKeyJEBDPBXERYRNGY-UHFFFAOYSA-N
XLogP2.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol
CID 43583461
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine
CID 63923303
4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid
CID 120509927
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine
CID 63360334
N-[(2-cyclopropylphenyl)methyl]thiolan-3-amine
CID 103739395
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
N-(1,3-benzodioxol-4-ylmethyl)oxolan-3-amine
CID 63335644
[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclopentyl]methanol
CID 103700403
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiadiazol-5-amine
CID 107234461
N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131932
(2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol
CID 97030669

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine (CID 103701576) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine is c1cc(CNC2CCSC2)c2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine?
The InChIKey is JEBDPBXERYRNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-3-11(9-15-12-5-8-18-10-12)14-13(4-1)16-6-2-7-17-14/h1,3-4,12,15H,2,5-10H2.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine has a molecular weight of 265.38 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 103701576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).