(3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine

C14H21NS2 — CID 113299656

IUPAC(3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine
SMILESCCC1SCCSC1C(N)c1cccc(C)c1
InChIInChI=1S/C14H21NS2/c1-3-12-14(17-8-7-16-12)13(15)11-6-4-5-10(2)9-11/h4-6,9,12-14H,3,7-8,15H2,1-2H3
InChIKeyXOWVIHULJXYOPF-UHFFFAOYSA-N
MW267.46 g/mol
LogP3.62
Rot. Bonds3

About (3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine

(3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine (PubChem CID 113299656) has the molecular formula C14H21NS2 and a molecular weight of 267.46 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine
PubChem CID113299656
Molecular FormulaC14H21NS2
Molecular Weight267.46 g/mol
Exact Mass267.11
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine
SMILESCCC1SCCSC1C(N)c1cccc(C)c1
InChIInChI=1S/C14H21NS2/c1-3-12-14(17-8-7-16-12)13(15)11-6-4-5-10(2)9-11/h4-6,9,12-14H,3,7-8,15H2,1-2H3
InChIKeyXOWVIHULJXYOPF-UHFFFAOYSA-N
XLogP3.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine
CID 115387500
(3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 115387502
(3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine
CID 107129073
(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine
CID 115387682
(3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanamine
CID 102833588
(3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine
CID 115387497
(3-ethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine
CID 113299524
3-bicyclo[3.1.0]hexanyl-(3-methylphenyl)methanamine
CID 115790226
(3-ethylcyclopentyl)-(3-methylphenyl)methanamine
CID 65410214
(5-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 115387632
N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine
CID 115387103
(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 115387570

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine (CID 113299656) is (3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine is CCC1SCCSC1C(N)c1cccc(C)c1.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine?
The InChIKey is XOWVIHULJXYOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS2/c1-3-12-14(17-8-7-16-12)13(15)11-6-4-5-10(2)9-11/h4-6,9,12-14H,3,7-8,15H2,1-2H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine?
(3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine has a molecular weight of 267.46 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine is sourced from PubChem (CID 113299656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).