ethane;1-ethyl-4-methylsulfanylpiperidin-4-ol

C12H29NOS — CID 170737557

IUPACethane;1-ethyl-4-methylsulfanylpiperidin-4-ol
SMILESCC.CC.CCN1CCC(O)(SC)CC1
InChIInChI=1S/C8H17NOS.2C2H6/c1-3-9-6-4-8(10,11-2)5-7-9;2*1-2/h10H,3-7H2,1-2H3;2*1-2H3
InChIKeyMVKBKEYNFFBJKW-UHFFFAOYSA-N
MW235.44 g/mol
LogP3.21
Rot. Bonds2

About ethane;1-ethyl-4-methylsulfanylpiperidin-4-ol

ethane;1-ethyl-4-methylsulfanylpiperidin-4-ol (PubChem CID 170737557) has the molecular formula C12H29NOS and a molecular weight of 235.44 g/mol. Its IUPAC name is ethane;1-ethyl-4-methylsulfanylpiperidin-4-ol.

Molecular Properties

Compound Nameethane;1-ethyl-4-methylsulfanylpiperidin-4-ol
PubChem CID170737557
Molecular FormulaC12H29NOS
Molecular Weight235.44 g/mol
Exact Mass235.20
IUPAC Nameethane;1-ethyl-4-methylsulfanylpiperidin-4-ol
SMILESCC.CC.CCN1CCC(O)(SC)CC1
InChIInChI=1S/C8H17NOS.2C2H6/c1-3-9-6-4-8(10,11-2)5-7-9;2*1-2/h10H,3-7H2,1-2H3;2*1-2H3
InChIKeyMVKBKEYNFFBJKW-UHFFFAOYSA-N
XLogP3.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-methylsulfanylpiperidin-4-ol
CID 90912553
1-(2-Methylsulfanylethyl)piperidin-4-ol
CID 115573405
2-Methyl-1-(4-methylsulfanylpiperidin-1-yl)propan-2-ol
CID 130490428
4-Ethylsulfanyl-4-methoxy-1-methylpiperidine;methanol
CID 142983660
3-Ethylsulfanyl-1-methylpiperidin-4-ol
CID 146631423
1-Ethyl-3-methylsulfanylpiperidin-4-ol
CID 154967882
1-[(1R)-1-methylsulfanylethyl]piperidin-4-ol
CID 156163064
Ethane;1-ethyl-4-methylsulfanylpiperidin-4-ol
CID 170737861
2-(3-Piperidin-1-ylpropylsulfanyl)propan-1-ol
CID 86805817
(2S)-2-(3-piperidin-1-ylpropylsulfanyl)propan-1-ol
CID 99790150
(2R)-2-(3-piperidin-1-ylpropylsulfanyl)propan-1-ol
CID 99790151
3-(2-Piperidin-1-ylethylsulfanyl)butan-2-ol
CID 103793456

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-methylsulfanylpiperidin-4-ol?
The IUPAC name of ethane;1-ethyl-4-methylsulfanylpiperidin-4-ol (CID 170737557) is ethane;1-ethyl-4-methylsulfanylpiperidin-4-ol.
What is the SMILES notation for ethane;1-ethyl-4-methylsulfanylpiperidin-4-ol?
The canonical SMILES for ethane;1-ethyl-4-methylsulfanylpiperidin-4-ol is CC.CC.CCN1CCC(O)(SC)CC1.
What is the InChIKey of ethane;1-ethyl-4-methylsulfanylpiperidin-4-ol?
The InChIKey is MVKBKEYNFFBJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS.2C2H6/c1-3-9-6-4-8(10,11-2)5-7-9;2*1-2/h10H,3-7H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-ethyl-4-methylsulfanylpiperidin-4-ol?
ethane;1-ethyl-4-methylsulfanylpiperidin-4-ol has a molecular weight of 235.44 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-methylsulfanylpiperidin-4-ol is sourced from PubChem (CID 170737557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).