4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine

C10H23NO2S2 — CID 106724466

IUPAC4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine
SMILESCSCCCCNCCS(=O)(=O)C(C)C
InChIInChI=1S/C10H23NO2S2/c1-10(2)15(12,13)9-7-11-6-4-5-8-14-3/h10-11H,4-9H2,1-3H3
InChIKeyLJXLRBPMZGGPMK-UHFFFAOYSA-N
MW253.43 g/mol
LogP1.54
Rot. Bonds9

About 4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine

4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine (PubChem CID 106724466) has the molecular formula C10H23NO2S2 and a molecular weight of 253.43 g/mol. Its IUPAC name is 4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine
PubChem CID106724466
Molecular FormulaC10H23NO2S2
Molecular Weight253.43 g/mol
Exact Mass253.12
IUPAC Name4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine
SMILESCSCCCCNCCS(=O)(=O)C(C)C
InChIInChI=1S/C10H23NO2S2/c1-10(2)15(12,13)9-7-11-6-4-5-8-14-3/h10-11H,4-9H2,1-3H3
InChIKeyLJXLRBPMZGGPMK-UHFFFAOYSA-N
XLogP1.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 51.54
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

6-bromo-N-(2-propan-2-ylsulfonylethyl)hexan-1-amine
CID 107844658
3-(4-methylsulfanylbutylamino)propane-1-sulfonamide
CID 103087965
6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine
CID 114125695
N-(2-ethylsulfonylethyl)-3-methylsulfanylpropan-1-amine
CID 63964934
N-(2-propan-2-ylsulfonylethyl)propan-1-amine
CID 64676405
N-(2-propan-2-ylsulfonylethyl)pent-4-yn-1-amine
CID 106221548
5-chloro-4-methyl-N-(2-propan-2-ylsulfonylethyl)pentan-1-amine
CID 106153515
3-propan-2-ylsulfonyl-N-propylpropan-1-amine
CID 64675616
3-(2-methylpropoxy)-N-(2-propan-2-ylsulfonylethyl)propan-1-amine
CID 114097748
2-methylsulfinyl-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 106724434
N',N'-dimethyl-N-(2-propan-2-ylsulfonylethyl)ethane-1,2-diamine
CID 106513174
N-(4-methylsulfanylbutyl)decan-1-amine
CID 113487512

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine?
The IUPAC name of 4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine (CID 106724466) is 4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine?
The canonical SMILES for 4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine is CSCCCCNCCS(=O)(=O)C(C)C.
What is the InChIKey of 4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine?
The InChIKey is LJXLRBPMZGGPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO2S2/c1-10(2)15(12,13)9-7-11-6-4-5-8-14-3/h10-11H,4-9H2,1-3H3.
What are the key properties of 4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine?
4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine has a molecular weight of 253.43 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-(2-propan-2-ylsulfonylethyl)butan-1-amine is sourced from PubChem (CID 106724466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).