methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate

C10H19NO4S2 — CID 107271038

IUPACmethyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCC1(SC)CC1
InChIInChI=1S/C10H19NO4S2/c1-15-9(12)4-3-7-17(13,14)11-8-10(16-2)5-6-10/h11H,3-8H2,1-2H3
InChIKeyWTLZJGSAKRQNSO-UHFFFAOYSA-N
MW281.40 g/mol
LogP0.75
Rot. Bonds8

About methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate

methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate (PubChem CID 107271038) has the molecular formula C10H19NO4S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate
PubChem CID107271038
Molecular FormulaC10H19NO4S2
Molecular Weight281.40 g/mol
Exact Mass281.08
IUPAC Namemethyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCC1(SC)CC1
InChIInChI=1S/C10H19NO4S2/c1-15-9(12)4-3-7-17(13,14)11-8-10(16-2)5-6-10/h11H,3-8H2,1-2H3
InChIKeyWTLZJGSAKRQNSO-UHFFFAOYSA-N
XLogP0.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]butane-1-sulfonamide
CID 106002291
methyl 4-[(1-hydroxycyclohexyl)methylsulfamoyl]butanoate
CID 65105198
methyl 4-[(1-aminocyclohexyl)methylsulfamoyl]butanoate
CID 61457714
methyl 4-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]butanoate
CID 103848177
3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid
CID 114115836
4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
CID 106001860
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]butanoate
CID 115303566
N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 107270941
3-(ethylamino)-N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 114142573
4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
CID 114142631
methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
CID 54951863
methyl 4-[[1-(hydroxymethyl)cyclopropyl]sulfamoyl]butanoate
CID 115902866

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate (CID 107271038) is methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)NCC1(SC)CC1.
What is the InChIKey of methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate?
The InChIKey is WTLZJGSAKRQNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S2/c1-15-9(12)4-3-7-17(13,14)11-8-10(16-2)5-6-10/h11H,3-8H2,1-2H3.
What are the key properties of methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate?
methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate has a molecular weight of 281.40 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate is sourced from PubChem (CID 107271038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).