2-heptylsulfonylethanethioamide

C9H19NO2S2 — CID 82182396

IUPAC2-heptylsulfonylethanethioamide
SMILESCCCCCCCS(=O)(=O)CC(N)=S
InChIInChI=1S/C9H19NO2S2/c1-2-3-4-5-6-7-14(11,12)8-9(10)13/h2-8H2,1H3,(H2,10,13)
InChIKeyCAFKJLJYLBIORK-UHFFFAOYSA-N
MW237.39 g/mol
LogP1.66
Rot. Bonds8

About 2-heptylsulfonylethanethioamide

2-heptylsulfonylethanethioamide (PubChem CID 82182396) has the molecular formula C9H19NO2S2 and a molecular weight of 237.39 g/mol. Its IUPAC name is 2-heptylsulfonylethanethioamide.

Molecular Properties

Compound Name2-heptylsulfonylethanethioamide
PubChem CID82182396
Molecular FormulaC9H19NO2S2
Molecular Weight237.39 g/mol
Exact Mass237.09
IUPAC Name2-heptylsulfonylethanethioamide
SMILESCCCCCCCS(=O)(=O)CC(N)=S
InChIInChI=1S/C9H19NO2S2/c1-2-3-4-5-6-7-14(11,12)8-9(10)13/h2-8H2,1H3,(H2,10,13)
InChIKeyCAFKJLJYLBIORK-UHFFFAOYSA-N
XLogP1.66
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hexylsulfonylpropanethioamide
CID 82182259
1-octylsulfonylnonane
CID 19089492
1-ethylsulfonylheptane
CID 19089519
octylsulfonylmethanol
CID 71381698
ethyl 2-dodecylsulfonylacetate
CID 71568625
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
1-(fluoromethylsulfonyl)octane
CID 177406773
1-(chloromethylsulfonyl)octane
CID 4612846
2-[2-(didecylamino)ethylsulfonyl]acetamide
CID 135398389
1,8-bis(ethylsulfonyl)octane
CID 19033553
1,5-bis(ethylsulfonyl)pentane
CID 5250018

Frequently Asked Questions

What is the IUPAC name of 2-heptylsulfonylethanethioamide?
The IUPAC name of 2-heptylsulfonylethanethioamide (CID 82182396) is 2-heptylsulfonylethanethioamide.
What is the SMILES notation for 2-heptylsulfonylethanethioamide?
The canonical SMILES for 2-heptylsulfonylethanethioamide is CCCCCCCS(=O)(=O)CC(N)=S.
What is the InChIKey of 2-heptylsulfonylethanethioamide?
The InChIKey is CAFKJLJYLBIORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S2/c1-2-3-4-5-6-7-14(11,12)8-9(10)13/h2-8H2,1H3,(H2,10,13).
What are the key properties of 2-heptylsulfonylethanethioamide?
2-heptylsulfonylethanethioamide has a molecular weight of 237.39 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylsulfonylethanethioamide is sourced from PubChem (CID 82182396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).