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

C15H29NS2 — CID 113299690

IUPAC(4-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine
SMILESCCC1CCC(C(N)C2SCCSC2CC)CC1
InChIInChI=1S/C15H29NS2/c1-3-11-5-7-12(8-6-11)14(16)15-13(4-2)17-9-10-18-15/h11-15H,3-10,16H2,1-2H3
InChIKeyCQVXYVFUUYTRKH-UHFFFAOYSA-N
MW287.54 g/mol
LogP4.16
Rot. Bonds4

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

(4-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine (PubChem CID 113299690) has the molecular formula C15H29NS2 and a molecular weight of 287.54 g/mol. Its IUPAC name is (4-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound Name(4-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine
PubChem CID113299690
Molecular FormulaC15H29NS2
Molecular Weight287.54 g/mol
Exact Mass287.17
IUPAC Name(4-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine
SMILESCCC1CCC(C(N)C2SCCSC2CC)CC1
InChIInChI=1S/C15H29NS2/c1-3-11-5-7-12(8-6-11)14(16)15-13(4-2)17-9-10-18-15/h11-15H,3-10,16H2,1-2H3
InChIKeyCQVXYVFUUYTRKH-UHFFFAOYSA-N
XLogP4.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine?
The IUPAC name of (4-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine (CID 113299690) is (4-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine.
What is the SMILES notation for (4-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine?
The canonical SMILES for (4-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine is CCC1CCC(C(N)C2SCCSC2CC)CC1.
What is the InChIKey of (4-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine?
The InChIKey is CQVXYVFUUYTRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NS2/c1-3-11-5-7-12(8-6-11)14(16)15-13(4-2)17-9-10-18-15/h11-15H,3-10,16H2,1-2H3.
What are the key properties of (4-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine?
(4-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine has a molecular weight of 287.54 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexyl)-(3-ethyl-1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 113299690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).