N-(2-ethylsulfinylethyl)-3-methylbutan-1-amine

C9H21NOS — CID 59761977

IUPACN-(2-ethylsulfinylethyl)-3-methylbutan-1-amine
SMILESCCS(=O)CCNCCC(C)C
InChIInChI=1S/C9H21NOS/c1-4-12(11)8-7-10-6-5-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeySQPSPXLQZUTPEC-UHFFFAOYSA-N
MW191.34 g/mol
LogP1.39
Rot. Bonds7

About N-(2-ethylsulfinylethyl)-3-methylbutan-1-amine

N-(2-ethylsulfinylethyl)-3-methylbutan-1-amine (PubChem CID 59761977) has the molecular formula C9H21NOS and a molecular weight of 191.34 g/mol. Its IUPAC name is N-(2-ethylsulfinylethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-(2-ethylsulfinylethyl)-3-methylbutan-1-amine
PubChem CID59761977
Molecular FormulaC9H21NOS
Molecular Weight191.34 g/mol
Exact Mass191.13
IUPAC NameN-(2-ethylsulfinylethyl)-3-methylbutan-1-amine
SMILESCCS(=O)CCNCCC(C)C
InChIInChI=1S/C9H21NOS/c1-4-12(11)8-7-10-6-5-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeySQPSPXLQZUTPEC-UHFFFAOYSA-N
XLogP1.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfinylethyl)-3-methylbutan-1-amine?
The IUPAC name of N-(2-ethylsulfinylethyl)-3-methylbutan-1-amine (CID 59761977) is N-(2-ethylsulfinylethyl)-3-methylbutan-1-amine.
What is the SMILES notation for N-(2-ethylsulfinylethyl)-3-methylbutan-1-amine?
The canonical SMILES for N-(2-ethylsulfinylethyl)-3-methylbutan-1-amine is CCS(=O)CCNCCC(C)C.
What is the InChIKey of N-(2-ethylsulfinylethyl)-3-methylbutan-1-amine?
The InChIKey is SQPSPXLQZUTPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NOS/c1-4-12(11)8-7-10-6-5-9(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of N-(2-ethylsulfinylethyl)-3-methylbutan-1-amine?
N-(2-ethylsulfinylethyl)-3-methylbutan-1-amine has a molecular weight of 191.34 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfinylethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 59761977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).