2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine

C13H19NO2S — CID 71493482

IUPAC2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
SMILESCOc1cc(SC2CC2)c(OC)[13cH]c1CCN
InChIInChI=1S/C13H19NO2S/c1-15-11-8-13(17-10-3-4-10)12(16-2)7-9(11)5-6-14/h7-8,10H,3-6,14H2,1-2H3/i7+1
InChIKeyHHAPMOUVSYQKLK-CDYZYAPPSA-N
MW254.36 g/mol
LogP2.46
Rot. Bonds6

About 2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine

2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine (PubChem CID 71493482) has the molecular formula C13H19NO2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine.

Molecular Properties

Compound Name2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
PubChem CID71493482
Molecular FormulaC13H19NO2S
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
SMILESCOc1cc(SC2CC2)c(OC)[13cH]c1CCN
InChIInChI=1S/C13H19NO2S/c1-15-11-8-13(17-10-3-4-10)12(16-2)7-9(11)5-6-14/h7-8,10H,3-6,14H2,1-2H3/i7+1
InChIKeyHHAPMOUVSYQKLK-CDYZYAPPSA-N
XLogP2.46
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine
CID 169149320
2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine
CID 12063256
2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 12063258
2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 162733833
2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534578
2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 169149410
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534566
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
4-(4-ethylcyclohexyl)sulfanyl-3-methoxyaniline
CID 79830615

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine?
The IUPAC name of 2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine (CID 71493482) is 2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine.
What is the SMILES notation for 2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine?
The canonical SMILES for 2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine is COc1cc(SC2CC2)c(OC)[13cH]c1CCN.
What is the InChIKey of 2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine?
The InChIKey is HHAPMOUVSYQKLK-CDYZYAPPSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-15-11-8-13(17-10-3-4-10)12(16-2)7-9(11)5-6-14/h7-8,10H,3-6,14H2,1-2H3/i7+1.
What are the key properties of 2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine?
2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine has a molecular weight of 254.36 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine is sourced from PubChem (CID 71493482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).