1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol

C16H31NO2S — CID 107295879

IUPAC1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol
SMILESCCC1CCCCC1OCC(O)CNCC1CCSC1
InChIInChI=1S/C16H31NO2S/c1-2-14-5-3-4-6-16(14)19-11-15(18)10-17-9-13-7-8-20-12-13/h13-18H,2-12H2,1H3
InChIKeyFMHAMSRTLKEMPN-UHFFFAOYSA-N
MW301.50 g/mol
LogP2.68
Rot. Bonds8

About 1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol

1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol (PubChem CID 107295879) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is 1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol
PubChem CID107295879
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Name1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol
SMILESCCC1CCCCC1OCC(O)CNCC1CCSC1
InChIInChI=1S/C16H31NO2S/c1-2-14-5-3-4-6-16(14)19-11-15(18)10-17-9-13-7-8-20-12-13/h13-18H,2-12H2,1H3
InChIKeyFMHAMSRTLKEMPN-UHFFFAOYSA-N
XLogP2.68
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Ethylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
CID 106429658
1-(2-Methylcyclohexyl)oxy-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
CID 106429659
1-[(1,1-Dioxothiolan-3-yl)amino]-3-(2-methylcyclohexyl)oxypropan-2-ol
CID 60633839
1-[(1,1-Dioxothiolan-3-yl)amino]-3-(2-ethylcyclohexyl)oxypropan-2-ol
CID 60633979
1-[(1,1-Dioxothiolan-3-yl)methylamino]-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 60733953
1-[(1,1-Dioxothiolan-3-yl)methylamino]-3-(2-methylcyclohexyl)oxypropan-2-ol
CID 60733954
1-[(1,1-Dioxothiolan-3-yl)methylamino]-3-(3-methylcyclohexyl)oxypropan-2-ol
CID 60734013
1-(2-Ethylcyclohexyl)oxy-3-(3-methylsulfonylpropylamino)propan-2-ol
CID 61019514
1-(2-Methylcyclohexyl)oxy-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol
CID 61038622
1-(2-Ethylcyclohexyl)oxy-3-(oxolan-3-ylmethylamino)propan-2-ol
CID 61038831
1-(2-Ethylcyclohexyl)oxy-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol
CID 61040455
1-(2-Methylcyclohexyl)oxy-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]propan-2-ol
CID 61853970

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol?
The IUPAC name of 1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol (CID 107295879) is 1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol.
What is the SMILES notation for 1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol?
The canonical SMILES for 1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol is CCC1CCCCC1OCC(O)CNCC1CCSC1.
What is the InChIKey of 1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol?
The InChIKey is FMHAMSRTLKEMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-2-14-5-3-4-6-16(14)19-11-15(18)10-17-9-13-7-8-20-12-13/h13-18H,2-12H2,1H3.
What are the key properties of 1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol?
1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol has a molecular weight of 301.50 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylcyclohexyl)oxy-3-(thiolan-3-ylmethylamino)propan-2-ol is sourced from PubChem (CID 107295879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).