3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine

C12H25NOS — CID 106496756

IUPAC3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine
SMILESCCCC(N)C(CC)SCC1CCCO1
InChIInChI=1S/C12H25NOS/c1-3-6-11(13)12(4-2)15-9-10-7-5-8-14-10/h10-12H,3-9,13H2,1-2H3
InChIKeyZZGBBOURLTVSNY-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.80
Rot. Bonds7

About 3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine

3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine (PubChem CID 106496756) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine.

Molecular Properties

Compound Name3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine
PubChem CID106496756
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine
SMILESCCCC(N)C(CC)SCC1CCCO1
InChIInChI=1S/C12H25NOS/c1-3-6-11(13)12(4-2)15-9-10-7-5-8-14-10/h10-12H,3-9,13H2,1-2H3
InChIKeyZZGBBOURLTVSNY-UHFFFAOYSA-N
XLogP2.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-(oxolan-2-yl)heptan-3-amine
CID 104993629
2-(oxolan-2-ylmethylsulfanyl)propan-1-amine
CID 66242081
1-(oxolan-2-yl)pentan-3-amine
CID 62549637
3-(oxan-4-ylsulfanyl)heptan-4-amine
CID 64627348
2-[(hexan-2-yldisulfanyl)methyl]oxolane
CID 167097329
2-(oxolan-2-ylmethylsulfanylmethyl)pentane-1-thiol
CID 106497624
2-[2-(bromomethyl)pentylsulfanylmethyl]oxolane
CID 106493696
1-N-methyl-1-N-(oxolan-2-ylmethyl)hexane-1,2-diamine
CID 61435818
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]pentan-2-amine
CID 106495839
1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate
CID 174580903
1-(oxolan-2-ylmethylsulfanyl)butan-2-ol
CID 103579647

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine?
The IUPAC name of 3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine (CID 106496756) is 3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine.
What is the SMILES notation for 3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine?
The canonical SMILES for 3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine is CCCC(N)C(CC)SCC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine?
The InChIKey is ZZGBBOURLTVSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-3-6-11(13)12(4-2)15-9-10-7-5-8-14-10/h10-12H,3-9,13H2,1-2H3.
What are the key properties of 3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine?
3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine has a molecular weight of 231.40 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine is sourced from PubChem (CID 106496756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).