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

C14H27NS2 — CID 82932401

IUPACN-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(C1CCCCCC1)C1CSCCS1
InChIInChI=1S/C14H27NS2/c1-2-15-14(13-11-16-9-10-17-13)12-7-5-3-4-6-8-12/h12-15H,2-11H2,1H3
InChIKeyTXUCYNDDEMWSAB-UHFFFAOYSA-N
MW273.51 g/mol
LogP3.78
Rot. Bonds4

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

N-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 82932401) has the molecular formula C14H27NS2 and a molecular weight of 273.51 g/mol. Its IUPAC name is N-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine
PubChem CID82932401
Molecular FormulaC14H27NS2
Molecular Weight273.51 g/mol
Exact Mass273.16
IUPAC NameN-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(C1CCCCCC1)C1CSCCS1
InChIInChI=1S/C14H27NS2/c1-2-15-14(13-11-16-9-10-17-13)12-7-5-3-4-6-8-12/h12-15H,2-11H2,1H3
InChIKeyTXUCYNDDEMWSAB-UHFFFAOYSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine (CID 82932401) is N-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine is CCNC(C1CCCCCC1)C1CSCCS1.
What is the InChIKey of N-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is TXUCYNDDEMWSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NS2/c1-2-15-14(13-11-16-9-10-17-13)12-7-5-3-4-6-8-12/h12-15H,2-11H2,1H3.
What are the key properties of N-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine?
N-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 273.51 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 82932401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).