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

C16H25NS2 — CID 115387540

IUPAC(3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine
SMILESCCCc1ccc(C(N)C2SCCSC2CC)cc1
InChIInChI=1S/C16H25NS2/c1-3-5-12-6-8-13(9-7-12)15(17)16-14(4-2)18-10-11-19-16/h6-9,14-16H,3-5,10-11,17H2,1-2H3
InChIKeyTYTJDHZVIYUGOM-UHFFFAOYSA-N
MW295.52 g/mol
LogP4.27
Rot. Bonds5

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

(3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine (PubChem CID 115387540) has the molecular formula C16H25NS2 and a molecular weight of 295.52 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine
PubChem CID115387540
Molecular FormulaC16H25NS2
Molecular Weight295.52 g/mol
Exact Mass295.14
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine
SMILESCCCc1ccc(C(N)C2SCCSC2CC)cc1
InChIInChI=1S/C16H25NS2/c1-3-5-12-6-8-13(9-7-12)15(17)16-14(4-2)18-10-11-19-16/h6-9,14-16H,3-5,10-11,17H2,1-2H3
InChIKeyTYTJDHZVIYUGOM-UHFFFAOYSA-N
XLogP4.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine
CID 115387500
(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)-(3-methylphenyl)methanamine
CID 113299656
azetidin-3-yl-(4-propylphenyl)methanamine
CID 116935291
(3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine
CID 113299667
(3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 115387502
(3-ethyl-1,4-dithian-2-yl)-(4-fluoro-2-methylphenyl)methanamine
CID 113299684
N-[(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 115387979
(1S)-1-(4-propylphenyl)ethanamine
CID 7047688
(3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol
CID 115386459
N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine
CID 115388037

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine (CID 115387540) is (3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine is CCCc1ccc(C(N)C2SCCSC2CC)cc1.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine?
The InChIKey is TYTJDHZVIYUGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS2/c1-3-5-12-6-8-13(9-7-12)15(17)16-14(4-2)18-10-11-19-16/h6-9,14-16H,3-5,10-11,17H2,1-2H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine?
(3-ethyl-1,4-dithian-2-yl)-(4-propylphenyl)methanamine has a molecular weight of 295.52 g/mol, XLogP of 4.27, 5 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-propylphenyl)methanamine is sourced from PubChem (CID 115387540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).