N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine

C13H27NS2 — CID 115387051

IUPACN-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine
SMILESCCCCCC(NCC)C1SCCSC1C
InChIInChI=1S/C13H27NS2/c1-4-6-7-8-12(14-5-2)13-11(3)15-9-10-16-13/h11-14H,4-10H2,1-3H3
InChIKeySROXRZGRTOQJLZ-UHFFFAOYSA-N
MW261.50 g/mol
LogP3.78
Rot. Bonds7

About N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine

N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine (PubChem CID 115387051) has the molecular formula C13H27NS2 and a molecular weight of 261.50 g/mol. Its IUPAC name is N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine
PubChem CID115387051
Molecular FormulaC13H27NS2
Molecular Weight261.50 g/mol
Exact Mass261.16
IUPAC NameN-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine
SMILESCCCCCC(NCC)C1SCCSC1C
InChIInChI=1S/C13H27NS2/c1-4-6-7-8-12(14-5-2)13-11(3)15-9-10-16-13/h11-14H,4-10H2,1-3H3
InChIKeySROXRZGRTOQJLZ-UHFFFAOYSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.50
LogP ≤ 53.78
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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Launch Full Analysis

Related Compounds

1-(3-methyl-1,4-dithian-2-yl)octylhydrazine
CID 105259521
N-ethyl-4-methoxy-1-(3-methyl-1,4-dithian-2-yl)butan-1-amine
CID 114856760
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hex-4-yn-1-amine
CID 104807202
2-cyclopropyl-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115387151
1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine
CID 115388185
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine
CID 115387134
5,5,5-trifluoro-1-(3-methyl-1,4-dithian-2-yl)-N-propylpentan-1-amine
CID 115517593
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-thiophen-2-ylpropan-1-amine
CID 115387152
1-(3-ethyl-1,4-dithian-2-yl)-N-methyloctan-1-amine
CID 115387777
1-cyclobutyl-N-ethylundecan-1-amine
CID 64986983
1-(3-ethyl-1,4-dithian-2-yl)nonylhydrazine
CID 105259853
1-cyclooctyl-N-ethylheptan-1-amine
CID 80603132

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine?
The IUPAC name of N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine (CID 115387051) is N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine.
What is the SMILES notation for N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine?
The canonical SMILES for N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine is CCCCCC(NCC)C1SCCSC1C.
What is the InChIKey of N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine?
The InChIKey is SROXRZGRTOQJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS2/c1-4-6-7-8-12(14-5-2)13-11(3)15-9-10-16-13/h11-14H,4-10H2,1-3H3.
What are the key properties of N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine?
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine has a molecular weight of 261.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-amine is sourced from PubChem (CID 115387051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).