3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine

C11H23NOS — CID 66228404

IUPAC3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine
SMILESCC(CCN)SCCCC1CCCO1
InChIInChI=1S/C11H23NOS/c1-10(6-7-12)14-9-3-5-11-4-2-8-13-11/h10-11H,2-9,12H2,1H3
InChIKeyPZTVLRLFJQXTPX-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.42
Rot. Bonds7

About 3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine

3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine (PubChem CID 66228404) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine
PubChem CID66228404
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine
SMILESCC(CCN)SCCCC1CCCO1
InChIInChI=1S/C11H23NOS/c1-10(6-7-12)14-9-3-5-11-4-2-8-13-11/h10-11H,2-9,12H2,1H3
InChIKeyPZTVLRLFJQXTPX-UHFFFAOYSA-N
XLogP2.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.42
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

3-methyl-6-(oxolan-2-yl)hexan-1-amine
CID 81013220
2-[4-[5-(oxolan-2-yl)pentan-2-ylsulfanyl]pentyl]oxolane
CID 54448834
2-methyl-3-[3-(oxolan-2-yl)propylsulfanyl]propan-1-amine
CID 66224560
3-[2-(oxolan-2-yl)ethylsulfanyl]propan-1-amine
CID 66218560
2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane
CID 20531622
2-(oxolan-2-ylmethylsulfanyl)propan-1-amine
CID 66242081
(2R)-4-[(2R)-oxolan-2-yl]butan-2-amine
CID 7380763
4-methyl-7-(oxolan-2-yl)heptan-2-amine
CID 65164978
5-(oxolan-2-yl)-1-propan-2-ylsulfanylpentan-2-ol
CID 65167230
2-(2-aminoethyl)-5-(oxolan-2-yl)pentanoic acid
CID 104681070
1-[3-(oxolan-2-yl)propylsulfanyl]butan-2-amine
CID 66227798
3-methyl-6-(oxolan-2-yl)hexan-2-ol
CID 65166050

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine?
The IUPAC name of 3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine (CID 66228404) is 3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine is CC(CCN)SCCCC1CCCO1.
What is the InChIKey of 3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine?
The InChIKey is PZTVLRLFJQXTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-10(6-7-12)14-9-3-5-11-4-2-8-13-11/h10-11H,2-9,12H2,1H3.
What are the key properties of 3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine?
3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine has a molecular weight of 217.38 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine is sourced from PubChem (CID 66228404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).