3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine

C11H13NO2S — CID 117033284

IUPAC3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine
SMILESNC1CC(Sc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C11H13NO2S/c12-7-3-9(4-7)15-8-1-2-10-11(5-8)14-6-13-10/h1-2,5,7,9H,3-4,6,12H2
InChIKeyRXGREQPXXBFZPO-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.00
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine

3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine (PubChem CID 117033284) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine
PubChem CID117033284
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine
SMILESNC1CC(Sc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C11H13NO2S/c12-7-3-9(4-7)15-8-1-2-10-11(5-8)14-6-13-10/h1-2,5,7,9H,3-4,6,12H2
InChIKeyRXGREQPXXBFZPO-UHFFFAOYSA-N
XLogP2.00
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-ylsulfanyl)piperidine
CID 117033048
5-(trifluoromethylsulfanyl)-1,3-benzodioxole
CID 117035921
3-[1,3-benzodioxol-5-yl(dimethylamino)methyl]cyclobutan-1-amine
CID 116907290
3-(4-methoxyphenyl)sulfanylcyclobutan-1-amine
CID 117033267
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
CID 18712803
2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol
CID 117034555
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclohexan-1-one
CID 113318582
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclopentan-1-one
CID 113221156
1,3-benzodioxol-5-ylsulfanyl carbamimidothioate
CID 129154796
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2,3-dihydro-1H-inden-1-amine
CID 115479385
N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine
CID 117032861

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine (CID 117033284) is 3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine is NC1CC(Sc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine?
The InChIKey is RXGREQPXXBFZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c12-7-3-9(4-7)15-8-1-2-10-11(5-8)14-6-13-10/h1-2,5,7,9H,3-4,6,12H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine?
3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine has a molecular weight of 223.30 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylsulfanyl)cyclobutan-1-amine is sourced from PubChem (CID 117033284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).