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

C14H21NS2 — CID 115387500

IUPAC(3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine
SMILESCCC1SCCSC1C(N)c1ccc(C)cc1
InChIInChI=1S/C14H21NS2/c1-3-12-14(17-9-8-16-12)13(15)11-6-4-10(2)5-7-11/h4-7,12-14H,3,8-9,15H2,1-2H3
InChIKeyARBZIGQHALYPAV-UHFFFAOYSA-N
MW267.46 g/mol
LogP3.62
Rot. Bonds3

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

(3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine (PubChem CID 115387500) 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)-(4-methylphenyl)methanamine.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine
PubChem CID115387500
Molecular FormulaC14H21NS2
Molecular Weight267.46 g/mol
Exact Mass267.11
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine
SMILESCCC1SCCSC1C(N)c1ccc(C)cc1
InChIInChI=1S/C14H21NS2/c1-3-12-14(17-9-8-16-12)13(15)11-6-4-10(2)5-7-11/h4-7,12-14H,3,8-9,15H2,1-2H3
InChIKeyARBZIGQHALYPAV-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-propylphenyl)methanamine
CID 115387540
(3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine
CID 113299656
(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine
CID 115387682
(3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine
CID 107129073
(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
(5-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 115387632
(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106881896
(3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 115387502
(4-chloro-2-fluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 115387570
(3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol
CID 115386459
[(4-tert-butylphenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105260045

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine (CID 115387500) is (3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine is CCC1SCCSC1C(N)c1ccc(C)cc1.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine?
The InChIKey is ARBZIGQHALYPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS2/c1-3-12-14(17-9-8-16-12)13(15)11-6-4-10(2)5-7-11/h4-7,12-14H,3,8-9,15H2,1-2H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine?
(3-ethyl-1,4-dithian-2-yl)-(4-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)-(4-methylphenyl)methanamine is sourced from PubChem (CID 115387500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).