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

C12H19NS3 — CID 115387497

IUPAC(3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine
SMILESCCC1SCCSC1C(N)c1sccc1C
InChIInChI=1S/C12H19NS3/c1-3-9-12(16-7-6-14-9)10(13)11-8(2)4-5-15-11/h4-5,9-10,12H,3,6-7,13H2,1-2H3
InChIKeyMQDUMJLCPCJKSU-UHFFFAOYSA-N
MW273.49 g/mol
LogP3.68
Rot. Bonds3

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

(3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine (PubChem CID 115387497) has the molecular formula C12H19NS3 and a molecular weight of 273.49 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine
PubChem CID115387497
Molecular FormulaC12H19NS3
Molecular Weight273.49 g/mol
Exact Mass273.07
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine
SMILESCCC1SCCSC1C(N)c1sccc1C
InChIInChI=1S/C12H19NS3/c1-3-9-12(16-7-6-14-9)10(13)11-8(2)4-5-15-11/h4-5,9-10,12H,3,6-7,13H2,1-2H3
InChIKeyMQDUMJLCPCJKSU-UHFFFAOYSA-N
XLogP3.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanamine
CID 102833588
(3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine
CID 115387500
(3-ethyl-1,4-dithian-2-yl)-(4-fluoro-2-methylphenyl)methanamine
CID 113299684
(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
(5-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 115387632
(3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanol
CID 102831517
(1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 112742343
(2-methylcyclopentyl)-(3-methylthiophen-2-yl)methanamine
CID 107177670
(3-ethyl-1,4-dithian-2-yl)-(4-propan-2-yloxyphenyl)methanamine
CID 115387682
N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 107360084
(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-methylthiophen-2-yl)methanamine?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine (CID 115387497) is (3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine is CCC1SCCSC1C(N)c1sccc1C.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine?
The InChIKey is MQDUMJLCPCJKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS3/c1-3-9-12(16-7-6-14-9)10(13)11-8(2)4-5-15-11/h4-5,9-10,12H,3,6-7,13H2,1-2H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine?
(3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine has a molecular weight of 273.49 g/mol, XLogP of 3.68, 3 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)-(3-methylthiophen-2-yl)methanamine is sourced from PubChem (CID 115387497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).