3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine

C12H27NO2S2 — CID 64611891

IUPAC3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine
SMILESCCCNC(CSCCS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C12H27NO2S2/c1-6-7-13-11(12(2,3)4)10-16-8-9-17(5,14)15/h11,13H,6-10H2,1-5H3
InChIKeyOINUEHKEESOYJI-UHFFFAOYSA-N
MW281.49 g/mol
LogP2.18
Rot. Bonds8

About 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine

3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine (PubChem CID 64611891) has the molecular formula C12H27NO2S2 and a molecular weight of 281.49 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine
PubChem CID64611891
Molecular FormulaC12H27NO2S2
Molecular Weight281.49 g/mol
Exact Mass281.15
IUPAC Name3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine
SMILESCCCNC(CSCCS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C12H27NO2S2/c1-6-7-13-11(12(2,3)4)10-16-8-9-17(5,14)15/h11,13H,6-10H2,1-5H3
InChIKeyOINUEHKEESOYJI-UHFFFAOYSA-N
XLogP2.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide
CID 63658893
3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine
CID 64610655
5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine
CID 65128638
N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine
CID 64610659
2-ethoxy-2-methyl-6-methylsulfonyl-N-propylhexan-3-amine
CID 116727096
tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate
CID 116687918
3-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine
CID 64610248
2-methoxy-2-methyl-6-methylsulfonyl-N-propylhexan-3-amine
CID 79197227
4-methoxy-4-methyl-1-methylsulfonyl-N-propylhexan-3-amine
CID 116758182
8-ethylsulfonyl-2,2-dimethyl-N-propyloctan-3-amine
CID 65097308
2-methyl-6-methylsulfonyl-N-propyl-2-pyrrolidin-1-ylhexan-3-amine
CID 79045743
N-ethyl-4,4-dimethyl-1-methylsulfonylpentan-3-amine
CID 62599846

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine?
The IUPAC name of 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine (CID 64611891) is 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine is CCCNC(CSCCS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine?
The InChIKey is OINUEHKEESOYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S2/c1-6-7-13-11(12(2,3)4)10-16-8-9-17(5,14)15/h11,13H,6-10H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine?
3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine has a molecular weight of 281.49 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine is sourced from PubChem (CID 64611891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).