N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine

C13H17NO2S — CID 107131270

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
SMILESc1cc2c(cc1CNCC1CCSC1)OCO2
InChIInChI=1S/C13H17NO2S/c1-2-12-13(16-9-15-12)5-10(1)6-14-7-11-3-4-17-8-11/h1-2,5,11,14H,3-4,6-9H2
InChIKeyJOMQJVJHNORFQS-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.26
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine (PubChem CID 107131270) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
PubChem CID107131270
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
SMILESc1cc2c(cc1CNCC1CCSC1)OCO2
InChIInChI=1S/C13H17NO2S/c1-2-12-13(16-9-15-12)5-10(1)6-14-7-11-3-4-17-8-11/h1-2,5,11,14H,3-4,6-9H2
InChIKeyJOMQJVJHNORFQS-UHFFFAOYSA-N
XLogP2.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166621
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927485
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
2-(1,3-benzodioxol-5-ylmethylamino)-N-(cyclopropylmethyl)acetamide
CID 60720069
6-[(thian-4-ylmethylamino)methyl]-1,3-benzodioxol-5-ol
CID 115625940
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
CID 60727716
N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methanamine
CID 98130164
3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclobutan-1-amine
CID 115214038
N-[(4-chloro-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295798
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanamine
CID 83960579

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine (CID 107131270) is N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine is c1cc2c(cc1CNCC1CCSC1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine?
The InChIKey is JOMQJVJHNORFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-12-13(16-9-15-12)5-10(1)6-14-7-11-3-4-17-8-11/h1-2,5,11,14H,3-4,6-9H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine has a molecular weight of 251.35 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107131270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).