N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine

C12H15NO2S — CID 21055364

IUPACN-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESc1ccc2c(c1)OCC(NCC1CO1)CS2
InChIInChI=1S/C12H15NO2S/c1-2-4-12-11(3-1)15-6-9(8-16-12)13-5-10-7-14-10/h1-4,9-10,13H,5-8H2
InChIKeyIVRSTRYJKZCBCX-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.53
Rot. Bonds3

About N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine

N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (PubChem CID 21055364) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.

Molecular Properties

Compound NameN-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
PubChem CID21055364
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC NameN-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESc1ccc2c(c1)OCC(NCC1CO1)CS2
InChIInChI=1S/C12H15NO2S/c1-2-4-12-11(3-1)15-6-9(8-16-12)13-5-10-7-14-10/h1-4,9-10,13H,5-8H2
InChIKeyIVRSTRYJKZCBCX-UHFFFAOYSA-N
XLogP1.53
TPSA33.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3,4-dihydro-2H-1,5-benzoxathiepin-3-ol
CID 26385164
(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 11788638
(2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
CID 21055350
1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol
CID 10199617
2-[3-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-2-methylpropyl]sulfanyl-6-propan-2-ylphenol
CID 10158053
(3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055348
2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methoxyphenol
CID 21055296
2,3-dihydro-1,4-benzoxathiin-2-ylmethylhydrazine
CID 130591216
[(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate
CID 24895766
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylcyclobutan-1-amine
CID 23571445
(Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
CID 24895758
[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 124675053

Frequently Asked Questions

What is the IUPAC name of N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The IUPAC name of N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (CID 21055364) is N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.
What is the SMILES notation for N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The canonical SMILES for N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is c1ccc2c(c1)OCC(NCC1CO1)CS2.
What is the InChIKey of N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The InChIKey is IVRSTRYJKZCBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-2-4-12-11(3-1)15-6-9(8-16-12)13-5-10-7-14-10/h1-4,9-10,13H,5-8H2.
What are the key properties of N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine has a molecular weight of 237.32 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is sourced from PubChem (CID 21055364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).