1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine

C13H23NS — CID 115677247

IUPAC1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
SMILESC#CCSCCNC(C)C1CCCCC1
InChIInChI=1S/C13H23NS/c1-3-10-15-11-9-14-12(2)13-7-5-4-6-8-13/h1,12-14H,4-11H2,2H3
InChIKeyPCMOCGQRFPIJOL-UHFFFAOYSA-N
MW225.40 g/mol
LogP2.91
Rot. Bonds6

About 1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine

1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine (PubChem CID 115677247) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
PubChem CID115677247
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
SMILESC#CCSCCNC(C)C1CCCCC1
InChIInChI=1S/C13H23NS/c1-3-10-15-11-9-14-12(2)13-7-5-4-6-8-13/h1,12-14H,4-11H2,2H3
InChIKeyPCMOCGQRFPIJOL-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-cyclohexyl-N-(2-methylsulfanylethyl)ethanamine
CID 104863405
(1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine
CID 104580013
N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine
CID 106428583
N-(1-cyclopentylethyl)hex-5-yn-1-amine
CID 115893745
1-piperidin-2-yl-N-(2-prop-2-ynylsulfanylethyl)propan-2-amine
CID 106426416
N-[(1S)-1-cyclohexylethyl]-3-methylsulfanylpropan-1-amine
CID 81387495
N-[(1R)-1-cycloheptylethyl]propan-1-amine
CID 81393503
(1R)-1-cyclopentyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891285
(1S)-1-cyclopentyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891284
(1S)-1-cyclohexyl-N-(2-fluoroethyl)ethanamine
CID 81384500
3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile
CID 81393320
2-N-(2-prop-2-ynylsulfanylethyl)propane-1,2-diamine
CID 106426592

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The IUPAC name of 1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine (CID 115677247) is 1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine.
What is the SMILES notation for 1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The canonical SMILES for 1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine is C#CCSCCNC(C)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The InChIKey is PCMOCGQRFPIJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-3-10-15-11-9-14-12(2)13-7-5-4-6-8-13/h1,12-14H,4-11H2,2H3.
What are the key properties of 1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine has a molecular weight of 225.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine is sourced from PubChem (CID 115677247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).