2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate

C14H29NO5S2 — CID 175429565

IUPAC2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate
SMILESCC(C)OC(=S)S(N)(=O)=O.CCCCC(CC)COC(C)=O
InChIInChI=1S/C10H20O2.C4H9NO3S2/c1-4-6-7-10(5-2)8-12-9(3)11;1-3(2)8-4(9)10(5,6)7/h10H,4-8H2,1-3H3;3H,1-2H3,(H2,5,6,7)
InChIKeyQTKNEPRMHXVBTK-UHFFFAOYSA-N
MW355.52 g/mol
LogP2.75
Rot. Bonds7

About 2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate

2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate (PubChem CID 175429565) has the molecular formula C14H29NO5S2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate.

Molecular Properties

Compound Name2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate
PubChem CID175429565
Molecular FormulaC14H29NO5S2
Molecular Weight355.52 g/mol
Exact Mass355.15
IUPAC Name2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate
SMILESCC(C)OC(=S)S(N)(=O)=O.CCCCC(CC)COC(C)=O
InChIInChI=1S/C10H20O2.C4H9NO3S2/c1-4-6-7-10(5-2)8-12-9(3)11;1-3(2)8-4(9)10(5,6)7/h10H,4-8H2,1-3H3;3H,1-2H3,(H2,5,6,7)
InChIKeyQTKNEPRMHXVBTK-UHFFFAOYSA-N
XLogP2.75
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 66984605
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate?
The IUPAC name of 2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate (CID 175429565) is 2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate.
What is the SMILES notation for 2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate?
The canonical SMILES for 2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate is CC(C)OC(=S)S(N)(=O)=O.CCCCC(CC)COC(C)=O.
What is the InChIKey of 2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate?
The InChIKey is QTKNEPRMHXVBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C4H9NO3S2/c1-4-6-7-10(5-2)8-12-9(3)11;1-3(2)8-4(9)10(5,6)7/h10H,4-8H2,1-3H3;3H,1-2H3,(H2,5,6,7).
What are the key properties of 2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate?
2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate has a molecular weight of 355.52 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl acetate;O-propan-2-yl sulfamoylmethanethioate is sourced from PubChem (CID 175429565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).