1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine

C12H25NS2 — CID 107896735

IUPAC1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine
SMILESCCCC(C)C(NCC)C1CSCCS1
InChIInChI=1S/C12H25NS2/c1-4-6-10(3)12(13-5-2)11-9-14-7-8-15-11/h10-13H,4-9H2,1-3H3
InChIKeyNRUNVFZDTQDBJW-UHFFFAOYSA-N
MW247.47 g/mol
LogP3.25
Rot. Bonds6

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

1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine (PubChem CID 107896735) has the molecular formula C12H25NS2 and a molecular weight of 247.47 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine
PubChem CID107896735
Molecular FormulaC12H25NS2
Molecular Weight247.47 g/mol
Exact Mass247.14
IUPAC Name1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine
SMILESCCCC(C)C(NCC)C1CSCCS1
InChIInChI=1S/C12H25NS2/c1-4-6-10(3)12(13-5-2)11-9-14-7-8-15-11/h10-13H,4-9H2,1-3H3
InChIKeyNRUNVFZDTQDBJW-UHFFFAOYSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-dithian-2-yl)-N,3-dimethylhexan-1-amine
CID 79966638
1-(1,4-dithian-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine
CID 114200967
N-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine
CID 82932401
N-ethyl-2-methyl-1-(4-methylcyclohexyl)pentan-1-amine
CID 104988154
1-(1,4-dithian-2-yl)-N-methylnonan-1-amine
CID 79965382
1-(1,4-dithian-2-yl)-N-methylpropan-1-amine
CID 79966250
N-ethyl-2-methyl-1-[2-(trifluoromethyl)cyclohexyl]pentan-1-amine
CID 107893991
N-ethyl-2-methyl-1-(thiolan-3-yl)propan-1-amine
CID 105078063
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylbutan-1-amine
CID 103346152
[1-(1,4-dithian-2-yl)-5-methylhexyl]hydrazine
CID 105249466
N-[1,4-dithian-2-yl-(1-propylimidazol-2-yl)methyl]ethanamine
CID 79965935
N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 79966705

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine (CID 107896735) is 1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine is CCCC(C)C(NCC)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine?
The InChIKey is NRUNVFZDTQDBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS2/c1-4-6-10(3)12(13-5-2)11-9-14-7-8-15-11/h10-13H,4-9H2,1-3H3.
What are the key properties of 1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine?
1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine has a molecular weight of 247.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-N-ethyl-2-methylpentan-1-amine is sourced from PubChem (CID 107896735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).