2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol

C11H23NO3S2 — CID 64806077

IUPAC2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol
SMILESCC(CO)(CCSCCS(C)(=O)=O)NC1CC1
InChIInChI=1S/C11H23NO3S2/c1-11(9-13,12-10-3-4-10)5-6-16-7-8-17(2,14)15/h10,12-13H,3-9H2,1-2H3
InChIKeyZRPWCUZLIKAKCQ-UHFFFAOYSA-N
MW281.44 g/mol
LogP0.66
Rot. Bonds9

About 2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol

2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol (PubChem CID 64806077) has the molecular formula C11H23NO3S2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol
PubChem CID64806077
Molecular FormulaC11H23NO3S2
Molecular Weight281.44 g/mol
Exact Mass281.11
IUPAC Name2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol
SMILESCC(CO)(CCSCCS(C)(=O)=O)NC1CC1
InChIInChI=1S/C11H23NO3S2/c1-11(9-13,12-10-3-4-10)5-6-16-7-8-17(2,14)15/h10,12-13H,3-9H2,1-2H3
InChIKeyZRPWCUZLIKAKCQ-UHFFFAOYSA-N
XLogP0.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol
CID 64818802
2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanamide
CID 63660311
4-tert-butylsulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol
CID 64818836
N-[3-(2-methylsulfonylethylsulfanyl)propyl]cyclopropanamine
CID 63658882
2-amino-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentan-1-ol
CID 64808162
2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)-2-methylbutan-1-ol
CID 64821265
2-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-1-ol
CID 64807333
2-methyl-2-[(4-methylcyclohexyl)amino]pentan-1-ol
CID 115907238
6-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylhexan-1-ol
CID 64806770
5-cyclohexylsulfanyl-2-(cyclopropylamino)-2-methylpentan-1-ol
CID 64808099
4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol
CID 64806302
2-(cyclopropylamino)-2-methyl-4-(5-methylpyrimidin-2-yl)sulfanylbutan-1-ol
CID 64819014

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol (CID 64806077) is 2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol is CC(CO)(CCSCCS(C)(=O)=O)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol?
The InChIKey is ZRPWCUZLIKAKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S2/c1-11(9-13,12-10-3-4-10)5-6-16-7-8-17(2,14)15/h10,12-13H,3-9H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol?
2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol has a molecular weight of 281.44 g/mol, XLogP of 0.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-4-(2-methylsulfonylethylsulfanyl)butan-1-ol is sourced from PubChem (CID 64806077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).