3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol

C8H17NO2S — CID 129154023

IUPAC3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol
SMILESCCN(C)CCSCC1OC1O
InChIInChI=1S/C8H17NO2S/c1-3-9(2)4-5-12-6-7-8(10)11-7/h7-8,10H,3-6H2,1-2H3
InChIKeyXRDAAADMFMJARA-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.39
Rot. Bonds6

About 3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol

3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol (PubChem CID 129154023) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol.

Molecular Properties

Compound Name3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol
PubChem CID129154023
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol
SMILESCCN(C)CCSCC1OC1O
InChIInChI=1S/C8H17NO2S/c1-3-9(2)4-5-12-6-7-8(10)11-7/h7-8,10H,3-6H2,1-2H3
InChIKeyXRDAAADMFMJARA-UHFFFAOYSA-N
XLogP0.39
TPSA36.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-(diethylamino)ethylsulfanyl]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-N-ethyl-N-methylethanamine
CID 165060466
(2S,3R,4S,5R,6S)-6-(hexadecylsulfanylmethyl)oxane-2,3,4,5-tetrol
CID 100973213
2-[ethyl(methyl)amino]ethanol;hydrate
CID 174397905
(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
2-[2-[ethyl(methyl)amino]ethylamino]cyclohexan-1-ol
CID 62636782
(3R,4S,5R)-5-ethyloxolane-2,3,4-triol
CID 59169178
ethene;N-ethyl-N-methylpropan-1-amine
CID 153352940
3-[[(1S,3S,5S,6S,8S,10S,11S,13S,15S,16S,18S,20S,21S,23S,25S,26S,30S,31S,33S,35S,36S,38R,40R,41R,42R,44R,45R,46R,47R,48R,49R,50R,52R,53R,54R,55R,56R)-5,10,15,20,25,30-hexakis(2-carboxyethylsulfanylmethyl)-40-[(dimethylamino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-35-yl]methylsulfanyl]propanoic acid
CID 169438773
methyl-[4-[2-[methyl(pentyl)amino]ethylsulfanylmethyl]cyclohexyl]carbamic acid
CID 70021272
1-cyclopentyl-3-[ethyl(methyl)amino]propan-1-ol
CID 45098609
N-ethyl-N-methyl-3-methylidenehexan-1-amine
CID 126728192
3-dimethylgallanyl-N-ethyl-N-methylpropan-1-amine
CID 163442330

Frequently Asked Questions

What is the IUPAC name of 3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol?
The IUPAC name of 3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol (CID 129154023) is 3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol.
What is the SMILES notation for 3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol?
The canonical SMILES for 3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol is CCN(C)CCSCC1OC1O.
What is the InChIKey of 3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol?
The InChIKey is XRDAAADMFMJARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-3-9(2)4-5-12-6-7-8(10)11-7/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol?
3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol has a molecular weight of 191.30 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[ethyl(methyl)amino]ethylsulfanylmethyl]oxiran-2-ol is sourced from PubChem (CID 129154023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).