ethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate

C8H17NO2S2 — CID 142207995

IUPACethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate
SMILESCC.CC(SC=S)C(=O)NCCO
InChIInChI=1S/C6H11NO2S2.C2H6/c1-5(11-4-10)6(9)7-2-3-8;1-2/h4-5,8H,2-3H2,1H3,(H,7,9);1-2H3
InChIKeyPOLRTNDXFRAZNI-UHFFFAOYSA-N
MW223.36 g/mol
LogP1.20
Rot. Bonds5

About ethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate

ethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate (PubChem CID 142207995) has the molecular formula C8H17NO2S2 and a molecular weight of 223.36 g/mol. Its IUPAC name is ethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate.

Molecular Properties

Compound Nameethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate
PubChem CID142207995
Molecular FormulaC8H17NO2S2
Molecular Weight223.36 g/mol
Exact Mass223.07
IUPAC Nameethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate
SMILESCC.CC(SC=S)C(=O)NCCO
InChIInChI=1S/C6H11NO2S2.C2H6/c1-5(11-4-10)6(9)7-2-3-8;1-2/h4-5,8H,2-3H2,1H3,(H,7,9);1-2H3
InChIKeyPOLRTNDXFRAZNI-UHFFFAOYSA-N
XLogP1.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate?
The IUPAC name of ethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate (CID 142207995) is ethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate.
What is the SMILES notation for ethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate?
The canonical SMILES for ethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate is CC.CC(SC=S)C(=O)NCCO.
What is the InChIKey of ethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate?
The InChIKey is POLRTNDXFRAZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S2.C2H6/c1-5(11-4-10)6(9)7-2-3-8;1-2/h4-5,8H,2-3H2,1H3,(H,7,9);1-2H3.
What are the key properties of ethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate?
ethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate has a molecular weight of 223.36 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate is sourced from PubChem (CID 142207995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).