ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone

C12H25NO2S — CID 144882234

IUPACethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone
SMILESCC.CC(=O)C1(CNCCO)CCSCC1
InChIInChI=1S/C10H19NO2S.C2H6/c1-9(13)10(8-11-4-5-12)2-6-14-7-3-10;1-2/h11-12H,2-8H2,1H3;1-2H3
InChIKeyJFDCMRUTHCMAQD-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.70
Rot. Bonds5

About ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone

ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone (PubChem CID 144882234) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone
PubChem CID144882234
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Nameethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone
SMILESCC.CC(=O)C1(CNCCO)CCSCC1
InChIInChI=1S/C10H19NO2S.C2H6/c1-9(13)10(8-11-4-5-12)2-6-14-7-3-10;1-2/h11-12H,2-8H2,1H3;1-2H3
InChIKeyJFDCMRUTHCMAQD-UHFFFAOYSA-N
XLogP1.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylthian-4-yl)ethanone
CID 115012413
2-[(1-methylcyclohexyl)methylamino]ethanol
CID 106827219
N-[(1-acetylcyclopropyl)methyl]-3-oxobutanamide
CID 170262163
1-(3-acetylthiolan-3-yl)-3-methylpentan-2-one
CID 143853770
4-(carboxymethyl)thiane-4-carboxylic acid
CID 83681468
carbonic acid;bis(2-(2-hydroxyethylamino)ethanol)
CID 163568127
methyl 2-[4-(1-fluoroethenyl)thian-4-yl]acetate
CID 165474242
2-[(3,5,7-trimethyl-1-adamantyl)methylamino]ethanol
CID 12721619
ethane;methyl 2-(2-hydroxyethylamino)acetate
CID 178001522
acetic acid;2-(2-aminoethylamino)ethanol
CID 87485806
2-(2-hydroxyethylamino)ethanol;propanoic acid
CID 161172891
2-(diethylamino)-N-[(4-hydroxythian-4-yl)methyl]acetamide
CID 111484770

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone?
The IUPAC name of ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone (CID 144882234) is ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone.
What is the SMILES notation for ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone?
The canonical SMILES for ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone is CC.CC(=O)C1(CNCCO)CCSCC1.
What is the InChIKey of ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone?
The InChIKey is JFDCMRUTHCMAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S.C2H6/c1-9(13)10(8-11-4-5-12)2-6-14-7-3-10;1-2/h11-12H,2-8H2,1H3;1-2H3.
What are the key properties of ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone?
ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone has a molecular weight of 247.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[(2-hydroxyethylamino)methyl]thian-4-yl]ethanone is sourced from PubChem (CID 144882234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).