3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid

C11H21NO4S2 — CID 114115836

IUPAC3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid
SMILESCSC1(CNS(=O)(=O)CCC(=O)O)CCCCC1
InChIInChI=1S/C11H21NO4S2/c1-17-11(6-3-2-4-7-11)9-12-18(15,16)8-5-10(13)14/h12H,2-9H2,1H3,(H,13,14)
InChIKeySVQCFCAEEASRPS-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.45
Rot. Bonds7

About 3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid

3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid (PubChem CID 114115836) has the molecular formula C11H21NO4S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid
PubChem CID114115836
Molecular FormulaC11H21NO4S2
Molecular Weight295.43 g/mol
Exact Mass295.09
IUPAC Name3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid
SMILESCSC1(CNS(=O)(=O)CCC(=O)O)CCCCC1
InChIInChI=1S/C11H21NO4S2/c1-17-11(6-3-2-4-7-11)9-12-18(15,16)8-5-10(13)14/h12H,2-9H2,1H3,(H,13,14)
InChIKeySVQCFCAEEASRPS-UHFFFAOYSA-N
XLogP1.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
CID 106001860
N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 107270941
4-amino-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
CID 114142631
methyl 4-[(1-methylsulfanylcyclopropyl)methylsulfamoyl]butanoate
CID 107271038
2-(cyclopropylamino)-N-[(1-methylsulfanylcyclopentyl)methyl]ethanesulfonamide
CID 106090508
N-[(1-methylsulfanylcyclohexyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106092414
N-[(1-methylsulfanylcyclopentyl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106090506
4-(cyclopropylamino)-N-[(1-methylsulfanylcyclohexyl)methyl]butane-1-sulfonamide
CID 106092425
4-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]butane-1-sulfonamide
CID 106002291
3-(ethylamino)-N-[(1-methylsulfanylcyclobutyl)methyl]propane-1-sulfonamide
CID 114142573
N-[(1-methylsulfanylcyclobutyl)methyl]-4-(propylamino)butane-1-sulfonamide
CID 106090686
2-(2-aminoethoxy)-N-[(1-methylsulfanylcyclobutyl)methyl]ethanesulfonamide
CID 112751639

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid?
The IUPAC name of 3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid (CID 114115836) is 3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid is CSC1(CNS(=O)(=O)CCC(=O)O)CCCCC1.
What is the InChIKey of 3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid?
The InChIKey is SVQCFCAEEASRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S2/c1-17-11(6-3-2-4-7-11)9-12-18(15,16)8-5-10(13)14/h12H,2-9H2,1H3,(H,13,14).
What are the key properties of 3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid?
3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid has a molecular weight of 295.43 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylsulfanylcyclohexyl)methylsulfamoyl]propanoic acid is sourced from PubChem (CID 114115836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).