N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine

C13H16ClNO2S — CID 107166621

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine
SMILESClc1cc(CNCC2CCSC2)cc2c1OCO2
InChIInChI=1S/C13H16ClNO2S/c14-11-3-10(4-12-13(11)17-8-16-12)6-15-5-9-1-2-18-7-9/h3-4,9,15H,1-2,5-8H2
InChIKeyJRFRZZOYNMUDTR-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.91
Rot. Bonds4

About N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107166621) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107166621
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine
SMILESClc1cc(CNCC2CCSC2)cc2c1OCO2
InChIInChI=1S/C13H16ClNO2S/c14-11-3-10(4-12-13(11)17-8-16-12)6-15-5-9-1-2-18-7-9/h3-4,9,15H,1-2,5-8H2
InChIKeyJRFRZZOYNMUDTR-UHFFFAOYSA-N
XLogP2.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126426
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270
N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131932
2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295304
N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107302810
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039461
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol
CID 106309295
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515128
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43087581

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine (CID 107166621) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine is Clc1cc(CNCC2CCSC2)cc2c1OCO2.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is JRFRZZOYNMUDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c14-11-3-10(4-12-13(11)17-8-16-12)6-15-5-9-1-2-18-7-9/h3-4,9,15H,1-2,5-8H2.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 285.80 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107166621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).