3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine

C10H21NO2S — CID 115887943

IUPAC3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine
SMILESCC(CCNCC1CCOC1)S(C)=O
InChIInChI=1S/C10H21NO2S/c1-9(14(2)12)3-5-11-7-10-4-6-13-8-10/h9-11H,3-8H2,1-2H3
InChIKeyLBTIEBZAFZBQQE-UHFFFAOYSA-N
MW219.35 g/mol
LogP0.77
Rot. Bonds6

About 3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine

3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine (PubChem CID 115887943) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine
PubChem CID115887943
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine
SMILESCC(CCNCC1CCOC1)S(C)=O
InChIInChI=1S/C10H21NO2S/c1-9(14(2)12)3-5-11-7-10-4-6-13-8-10/h9-11H,3-8H2,1-2H3
InChIKeyLBTIEBZAFZBQQE-UHFFFAOYSA-N
XLogP0.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(oxolan-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 62560137
N-(oxolan-3-ylmethyl)propan-1-amine
CID 22355248
N-(oxolan-3-ylmethyl)-2-propylsulfanylethanamine
CID 62579243
3-methyl-N-(oxan-4-ylmethyl)butan-1-amine
CID 62385670
2-chloro-N-(oxolan-3-ylmethyl)propan-1-amine
CID 65024238
(3S)-N-[[(1S,2R)-2-methylcyclohexyl]methyl]-3-[(R)-methylsulfinyl]butan-1-amine
CID 129445773
2-methoxy-N-(oxolan-3-ylmethyl)ethanamine
CID 43190181
2-methyl-N-(oxolan-3-ylmethyl)butan-1-amine
CID 60919551
2-methyl-N-(oxolan-3-ylmethyl)propanamide
CID 60757135
2-methyl-4-(oxolan-3-ylmethylamino)butan-2-ol
CID 79360440
3-ethylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine
CID 65092724
4-(oxolan-3-ylmethylamino)butanoic acid
CID 60782844

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine?
The IUPAC name of 3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine (CID 115887943) is 3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine.
What is the SMILES notation for 3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine?
The canonical SMILES for 3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine is CC(CCNCC1CCOC1)S(C)=O.
What is the InChIKey of 3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine?
The InChIKey is LBTIEBZAFZBQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-9(14(2)12)3-5-11-7-10-4-6-13-8-10/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine?
3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine has a molecular weight of 219.35 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-(oxolan-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 115887943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).