1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol

C16H27NO2S — CID 106428886

IUPAC1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol
SMILESC#CCSCCNCC(O)COCC1CC=CCC1C
InChIInChI=1S/C16H27NO2S/c1-3-9-20-10-8-17-11-16(18)13-19-12-15-7-5-4-6-14(15)2/h1,4-5,14-18H,6-13H2,2H3
InChIKeyKJXWYWICQOYMPQ-UHFFFAOYSA-N
MW297.46 g/mol
LogP1.92
Rot. Bonds10

About 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol

1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol (PubChem CID 106428886) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol
PubChem CID106428886
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol
SMILESC#CCSCCNCC(O)COCC1CC=CCC1C
InChIInChI=1S/C16H27NO2S/c1-3-9-20-10-8-17-11-16(18)13-19-12-15-7-5-4-6-14(15)2/h1,4-5,14-18H,6-13H2,2H3
InChIKeyKJXWYWICQOYMPQ-UHFFFAOYSA-N
XLogP1.92
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(2-methyl-3-methylsulfanylpropyl)amino]propan-2-ol
CID 63964083
1-(2-hydroxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 60634582
5-[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]pentan-1-ol
CID 107317550
1-(3-methoxypropylamino)-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 60633863
1-[2-(diethylamino)ethylamino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 60633118
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(propan-2-ylamino)propan-2-ol
CID 60903069
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(pent-1-yn-3-ylamino)propan-2-ol
CID 106229613
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol
CID 61038865
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(pentan-3-ylamino)propan-2-ol
CID 60635153
1-[(2,2-dimethylcyclopropyl)amino]-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propan-2-ol
CID 61221366
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol
CID 112726289
2-[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]butan-1-ol
CID 60634051

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol?
The IUPAC name of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol (CID 106428886) is 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol.
What is the SMILES notation for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol?
The canonical SMILES for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol is C#CCSCCNCC(O)COCC1CC=CCC1C.
What is the InChIKey of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol?
The InChIKey is KJXWYWICQOYMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-3-9-20-10-8-17-11-16(18)13-19-12-15-7-5-4-6-14(15)2/h1,4-5,14-18H,6-13H2,2H3.
What are the key properties of 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol?
1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol has a molecular weight of 297.46 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol is sourced from PubChem (CID 106428886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).