3-(oxan-4-ylsulfanyl)heptan-4-amine

C12H25NOS — CID 64627348

IUPAC3-(oxan-4-ylsulfanyl)heptan-4-amine
SMILESCCCC(N)C(CC)SC1CCOCC1
InChIInChI=1S/C12H25NOS/c1-3-5-11(13)12(4-2)15-10-6-8-14-9-7-10/h10-12H,3-9,13H2,1-2H3
InChIKeyURKPLXZPPJOKKH-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.80
Rot. Bonds6

About 3-(oxan-4-ylsulfanyl)heptan-4-amine

3-(oxan-4-ylsulfanyl)heptan-4-amine (PubChem CID 64627348) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-(oxan-4-ylsulfanyl)heptan-4-amine.

Molecular Properties

Compound Name3-(oxan-4-ylsulfanyl)heptan-4-amine
PubChem CID64627348
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-(oxan-4-ylsulfanyl)heptan-4-amine
SMILESCCCC(N)C(CC)SC1CCOCC1
InChIInChI=1S/C12H25NOS/c1-3-5-11(13)12(4-2)15-10-6-8-14-9-7-10/h10-12H,3-9,13H2,1-2H3
InChIKeyURKPLXZPPJOKKH-UHFFFAOYSA-N
XLogP2.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

3-(oxolan-2-ylmethylsulfanyl)heptan-4-amine
CID 106496756
N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide
CID 76980179
1-(oxan-4-ylsulfanyl)-1-thiophen-2-ylbutan-2-amine
CID 62995172
methyl 2-(oxan-4-ylsulfanyl)hexanoate
CID 115766569
1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine
CID 62997494
4-(oxan-4-ylsulfanyl)-N-propylpentan-2-amine
CID 64704651
4-hexan-3-yloxane
CID 118974929
3-(3-morpholin-4-ylpyrrolidin-1-yl)heptan-4-amine
CID 63169744
3-N-methyl-3-N-(oxolan-3-yl)heptane-3,4-diamine
CID 82734873
1-cyclohexylsulfanylbutan-1-amine
CID 91464372
3-(3-methylbutan-2-ylsulfanyl)heptan-4-amine
CID 107763412
ethyl 2-(oxane-4-carbonyl)pentanoate
CID 83048896

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylsulfanyl)heptan-4-amine?
The IUPAC name of 3-(oxan-4-ylsulfanyl)heptan-4-amine (CID 64627348) is 3-(oxan-4-ylsulfanyl)heptan-4-amine.
What is the SMILES notation for 3-(oxan-4-ylsulfanyl)heptan-4-amine?
The canonical SMILES for 3-(oxan-4-ylsulfanyl)heptan-4-amine is CCCC(N)C(CC)SC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylsulfanyl)heptan-4-amine?
The InChIKey is URKPLXZPPJOKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-3-5-11(13)12(4-2)15-10-6-8-14-9-7-10/h10-12H,3-9,13H2,1-2H3.
What are the key properties of 3-(oxan-4-ylsulfanyl)heptan-4-amine?
3-(oxan-4-ylsulfanyl)heptan-4-amine has a molecular weight of 231.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylsulfanyl)heptan-4-amine is sourced from PubChem (CID 64627348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).