3-hexylsulfonylpropanethioamide

C9H19NO2S2 — CID 82182259

IUPAC3-hexylsulfonylpropanethioamide
SMILESCCCCCCS(=O)(=O)CCC(N)=S
InChIInChI=1S/C9H19NO2S2/c1-2-3-4-5-7-14(11,12)8-6-9(10)13/h2-8H2,1H3,(H2,10,13)
InChIKeyRMTVJJQTAKKWPU-UHFFFAOYSA-N
MW237.39 g/mol
LogP1.66
Rot. Bonds8

About 3-hexylsulfonylpropanethioamide

3-hexylsulfonylpropanethioamide (PubChem CID 82182259) has the molecular formula C9H19NO2S2 and a molecular weight of 237.39 g/mol. Its IUPAC name is 3-hexylsulfonylpropanethioamide.

Molecular Properties

Compound Name3-hexylsulfonylpropanethioamide
PubChem CID82182259
Molecular FormulaC9H19NO2S2
Molecular Weight237.39 g/mol
Exact Mass237.09
IUPAC Name3-hexylsulfonylpropanethioamide
SMILESCCCCCCS(=O)(=O)CCC(N)=S
InChIInChI=1S/C9H19NO2S2/c1-2-3-4-5-7-14(11,12)8-6-9(10)13/h2-8H2,1H3,(H2,10,13)
InChIKeyRMTVJJQTAKKWPU-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

2-heptylsulfonylethanethioamide
CID 82182396
1-octylsulfonylnonane
CID 19089492
3-hexacosylsulfonylpropanoic acid
CID 174440164
3-dodecylsulfonylpropanoic acid;hydrochloride
CID 88774456
1-ethylsulfonylheptane
CID 19089519
azanium 3-hexylsulfonylpropanoate
CID 15622856
5-nonylsulfonylpentanoic acid
CID 82182716
6-octylsulfonylhexanoic acid
CID 101384245
octylsulfonylmethanol
CID 71381698
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
1-(4-bromobutylsulfonyl)octane
CID 12518319

Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfonylpropanethioamide?
The IUPAC name of 3-hexylsulfonylpropanethioamide (CID 82182259) is 3-hexylsulfonylpropanethioamide.
What is the SMILES notation for 3-hexylsulfonylpropanethioamide?
The canonical SMILES for 3-hexylsulfonylpropanethioamide is CCCCCCS(=O)(=O)CCC(N)=S.
What is the InChIKey of 3-hexylsulfonylpropanethioamide?
The InChIKey is RMTVJJQTAKKWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S2/c1-2-3-4-5-7-14(11,12)8-6-9(10)13/h2-8H2,1H3,(H2,10,13).
What are the key properties of 3-hexylsulfonylpropanethioamide?
3-hexylsulfonylpropanethioamide 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 3-hexylsulfonylpropanethioamide is sourced from PubChem (CID 82182259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).