1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide

C9H17NO3S2 — CID 102568956

IUPAC1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide
SMILESCCOCC1(C(N)=S)CC1S(=O)(=O)CC
InChIInChI=1S/C9H17NO3S2/c1-3-13-6-9(8(10)14)5-7(9)15(11,12)4-2/h7H,3-6H2,1-2H3,(H2,10,14)
InChIKeyHJTWZFHWVCPBOC-UHFFFAOYSA-N
MW251.37 g/mol
LogP0.50
Rot. Bonds6

About 1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide

1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide (PubChem CID 102568956) has the molecular formula C9H17NO3S2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide.

Molecular Properties

Compound Name1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide
PubChem CID102568956
Molecular FormulaC9H17NO3S2
Molecular Weight251.37 g/mol
Exact Mass251.06
IUPAC Name1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide
SMILESCCOCC1(C(N)=S)CC1S(=O)(=O)CC
InChIInChI=1S/C9H17NO3S2/c1-3-13-6-9(8(10)14)5-7(9)15(11,12)4-2/h7H,3-6H2,1-2H3,(H2,10,14)
InChIKeyHJTWZFHWVCPBOC-UHFFFAOYSA-N
XLogP0.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 50.50
H-Bond Donors ≤ 51
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 1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide?
The IUPAC name of 1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide (CID 102568956) is 1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide.
What is the SMILES notation for 1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide?
The canonical SMILES for 1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide is CCOCC1(C(N)=S)CC1S(=O)(=O)CC.
What is the InChIKey of 1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide?
The InChIKey is HJTWZFHWVCPBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S2/c1-3-13-6-9(8(10)14)5-7(9)15(11,12)4-2/h7H,3-6H2,1-2H3,(H2,10,14).
What are the key properties of 1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide?
1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide has a molecular weight of 251.37 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-2-ethylsulfonylcyclopropane-1-carbothioamide is sourced from PubChem (CID 102568956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).