1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine

C11H23NOS2 — CID 103035921

IUPAC1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine
SMILESCOC(C)(C)CCC(N)C1CSCCS1
InChIInChI=1S/C11H23NOS2/c1-11(2,13-3)5-4-9(12)10-8-14-6-7-15-10/h9-10H,4-8,12H2,1-3H3
InChIKeyMCVPYXHSHBQIDQ-UHFFFAOYSA-N
MW249.44 g/mol
LogP2.37
Rot. Bonds5

About 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine

1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine (PubChem CID 103035921) has the molecular formula C11H23NOS2 and a molecular weight of 249.44 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine
PubChem CID103035921
Molecular FormulaC11H23NOS2
Molecular Weight249.44 g/mol
Exact Mass249.12
IUPAC Name1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine
SMILESCOC(C)(C)CCC(N)C1CSCCS1
InChIInChI=1S/C11H23NOS2/c1-11(2,13-3)5-4-9(12)10-8-14-6-7-15-10/h9-10H,4-8,12H2,1-3H3
InChIKeyMCVPYXHSHBQIDQ-UHFFFAOYSA-N
XLogP2.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-Methoxy-4-methyl-1-(3-methyl-1,4-dithian-2-yl)pentyl]hydrazine
CID 103026995
[1-(3-Ethyl-1,4-dithian-2-yl)-4-methoxy-4-methylpentyl]hydrazine
CID 103026998
5-Methoxy-5-methyl-1-(thian-4-yl)hexan-2-amine
CID 103031263
6-methoxy-N,6-dimethyl-1-methylsulfanylheptan-3-amine
CID 103031518
4-Methoxy-4-methyl-1-(thiolan-2-yl)pentan-1-amine
CID 103031613
1-(1,1-Dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine
CID 103032103
4-methoxy-N,4-dimethyl-1-(thian-2-yl)pentan-1-amine
CID 103032104
1-Ethylsulfanyl-5-methoxy-5-methylhexan-2-amine
CID 103035686
5-Methoxy-5-methyl-1-propylsulfanylhexan-2-amine
CID 103035690
5-Methoxy-5-methyl-1-propan-2-ylsulfanylhexan-2-amine
CID 103035694
5-Methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine
CID 103035700
1-Cyclopentylsulfanyl-5-methoxy-5-methylhexan-2-amine
CID 103035706

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine (CID 103035921) is 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine is COC(C)(C)CCC(N)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine?
The InChIKey is MCVPYXHSHBQIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS2/c1-11(2,13-3)5-4-9(12)10-8-14-6-7-15-10/h9-10H,4-8,12H2,1-3H3.
What are the key properties of 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine?
1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine has a molecular weight of 249.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine is sourced from PubChem (CID 103035921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).