[1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine

C15H21NO2S — CID 117448417

IUPAC[1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
SMILESCSc1c(C2(CN)CCCCC2)ccc2c1OCO2
InChIInChI=1S/C15H21NO2S/c1-19-14-11(5-6-12-13(14)18-10-17-12)15(9-16)7-3-2-4-8-15/h5-6H,2-4,7-10,16H2,1H3
InChIKeyMYHPWJYVOWMFPD-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.30
Rot. Bonds3

About [1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine

[1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine (PubChem CID 117448417) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is [1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
PubChem CID117448417
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name[1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
SMILESCSc1c(C2(CN)CCCCC2)ccc2c1OCO2
InChIInChI=1S/C15H21NO2S/c1-19-14-11(5-6-12-13(14)18-10-17-12)15(9-16)7-3-2-4-8-15/h5-6H,2-4,7-10,16H2,1H3
InChIKeyMYHPWJYVOWMFPD-UHFFFAOYSA-N
XLogP3.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117346782
[1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117497241
[5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid
CID 117375091
1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117419709
[1-(5-methoxy-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117376470
[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117387219
4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol
CID 117342196
6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol
CID 117421572
[1-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117451462
6-[1-(aminomethyl)cyclopentyl]-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117376467
[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
CID 117423233
[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
CID 117497247

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine?
The IUPAC name of [1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine (CID 117448417) is [1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine.
What is the SMILES notation for [1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine?
The canonical SMILES for [1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine is CSc1c(C2(CN)CCCCC2)ccc2c1OCO2.
What is the InChIKey of [1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine?
The InChIKey is MYHPWJYVOWMFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-19-14-11(5-6-12-13(14)18-10-17-12)15(9-16)7-3-2-4-8-15/h5-6H,2-4,7-10,16H2,1H3.
What are the key properties of [1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine?
[1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine has a molecular weight of 279.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine is sourced from PubChem (CID 117448417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).