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

C16H25NOS2 — CID 115387682

IUPAC(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine
SMILESCCC1SCCSC1C(N)c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H25NOS2/c1-4-14-16(20-10-9-19-14)15(17)12-5-7-13(8-6-12)18-11(2)3/h5-8,11,14-16H,4,9-10,17H2,1-3H3
InChIKeyRZVLFAAVFJSFKU-UHFFFAOYSA-N
MW311.52 g/mol
LogP4.10
Rot. Bonds5

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

(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine (PubChem CID 115387682) has the molecular formula C16H25NOS2 and a molecular weight of 311.52 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine
PubChem CID115387682
Molecular FormulaC16H25NOS2
Molecular Weight311.52 g/mol
Exact Mass311.14
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine
SMILESCCC1SCCSC1C(N)c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H25NOS2/c1-4-14-16(20-10-9-19-14)15(17)12-5-7-13(8-6-12)18-11(2)3/h5-8,11,14-16H,4,9-10,17H2,1-3H3
InChIKeyRZVLFAAVFJSFKU-UHFFFAOYSA-N
XLogP4.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-propylphenyl)methanamine
CID 115387540
(3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 115387502
(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanone
CID 115386074
(4-ethylphenyl)-(4-propan-2-yloxyphenyl)methanamine
CID 43120931
(3-ethyl-1,4-dithian-2-yl)-(4-fluoro-2-methylphenyl)methanamine
CID 113299684
(1S)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 7446792
(R)-oxan-4-yl-(4-propan-2-yloxyphenyl)methanamine;hydrochloride
CID 171250022
2-cyclopropyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115387594
(1S)-2-cyclopropyl-1-(4-propan-2-yloxyphenyl)ethanamine;hydrochloride
CID 171230371
(3-ethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methanol
CID 115386459
(5-methyloxolan-2-yl)-(4-propan-2-yloxyphenyl)methanamine
CID 81331050

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine (CID 115387682) is (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine is CCC1SCCSC1C(N)c1ccc(OC(C)C)cc1.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine?
The InChIKey is RZVLFAAVFJSFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS2/c1-4-14-16(20-10-9-19-14)15(17)12-5-7-13(8-6-12)18-11(2)3/h5-8,11,14-16H,4,9-10,17H2,1-3H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine?
(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine has a molecular weight of 311.52 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine is sourced from PubChem (CID 115387682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).