N-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine

C16H31NS2 — CID 115387131

IUPACN-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(C1CCCCC1CC)C1SCCSC1C
InChIInChI=1S/C16H31NS2/c1-4-13-8-6-7-9-14(13)15(17-5-2)16-12(3)18-10-11-19-16/h12-17H,4-11H2,1-3H3
InChIKeyUFOPHLZFCQZNTI-UHFFFAOYSA-N
MW301.56 g/mol
LogP4.42
Rot. Bonds5

About N-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine

N-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 115387131) has the molecular formula C16H31NS2 and a molecular weight of 301.56 g/mol. Its IUPAC name is N-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
PubChem CID115387131
Molecular FormulaC16H31NS2
Molecular Weight301.56 g/mol
Exact Mass301.19
IUPAC NameN-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(C1CCCCC1CC)C1SCCSC1C
InChIInChI=1S/C16H31NS2/c1-4-13-8-6-7-9-14(13)15(17-5-2)16-12(3)18-10-11-19-16/h12-17H,4-11H2,1-3H3
InChIKeyUFOPHLZFCQZNTI-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine (CID 115387131) is N-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine is CCNC(C1CCCCC1CC)C1SCCSC1C.
What is the InChIKey of N-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is UFOPHLZFCQZNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NS2/c1-4-13-8-6-7-9-14(13)15(17-5-2)16-12(3)18-10-11-19-16/h12-17H,4-11H2,1-3H3.
What are the key properties of N-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
N-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 301.56 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylcyclohexyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 115387131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).