1-ethylsulfonyl-5-methylhexan-3-amine

C9H21NO2S — CID 65020213

IUPAC1-ethylsulfonyl-5-methylhexan-3-amine
SMILESCCS(=O)(=O)CCC(N)CC(C)C
InChIInChI=1S/C9H21NO2S/c1-4-13(11,12)6-5-9(10)7-8(2)3/h8-9H,4-7,10H2,1-3H3
InChIKeyRAHOOJXEOJJVEY-UHFFFAOYSA-N
MW207.34 g/mol
LogP1.18
Rot. Bonds6

About 1-ethylsulfonyl-5-methylhexan-3-amine

1-ethylsulfonyl-5-methylhexan-3-amine (PubChem CID 65020213) has the molecular formula C9H21NO2S and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-ethylsulfonyl-5-methylhexan-3-amine.

Molecular Properties

Compound Name1-ethylsulfonyl-5-methylhexan-3-amine
PubChem CID65020213
Molecular FormulaC9H21NO2S
Molecular Weight207.34 g/mol
Exact Mass207.13
IUPAC Name1-ethylsulfonyl-5-methylhexan-3-amine
SMILESCCS(=O)(=O)CCC(N)CC(C)C
InChIInChI=1S/C9H21NO2S/c1-4-13(11,12)6-5-9(10)7-8(2)3/h8-9H,4-7,10H2,1-3H3
InChIKeyRAHOOJXEOJJVEY-UHFFFAOYSA-N
XLogP1.18
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-5-methylhexan-3-amine?
The IUPAC name of 1-ethylsulfonyl-5-methylhexan-3-amine (CID 65020213) is 1-ethylsulfonyl-5-methylhexan-3-amine.
What is the SMILES notation for 1-ethylsulfonyl-5-methylhexan-3-amine?
The canonical SMILES for 1-ethylsulfonyl-5-methylhexan-3-amine is CCS(=O)(=O)CCC(N)CC(C)C.
What is the InChIKey of 1-ethylsulfonyl-5-methylhexan-3-amine?
The InChIKey is RAHOOJXEOJJVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S/c1-4-13(11,12)6-5-9(10)7-8(2)3/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 1-ethylsulfonyl-5-methylhexan-3-amine?
1-ethylsulfonyl-5-methylhexan-3-amine has a molecular weight of 207.34 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-5-methylhexan-3-amine is sourced from PubChem (CID 65020213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).