N-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine

C15H23NO2S2 — CID 56703457

IUPACN-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine
SMILESCCOc1c(CNC2CSCCSC2)cccc1OC
InChIInChI=1S/C15H23NO2S2/c1-3-18-15-12(5-4-6-14(15)17-2)9-16-13-10-19-7-8-20-11-13/h4-6,13,16H,3,7-11H2,1-2H3
InChIKeyULEBRBNUXYBJOF-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.03
Rot. Bonds6

About N-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine

N-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine (PubChem CID 56703457) has the molecular formula C15H23NO2S2 and a molecular weight of 313.49 g/mol. Its IUPAC name is N-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine
PubChem CID56703457
Molecular FormulaC15H23NO2S2
Molecular Weight313.49 g/mol
Exact Mass313.12
IUPAC NameN-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine
SMILESCCOc1c(CNC2CSCCSC2)cccc1OC
InChIInChI=1S/C15H23NO2S2/c1-3-18-15-12(5-4-6-14(15)17-2)9-16-13-10-19-7-8-20-11-13/h4-6,13,16H,3,7-11H2,1-2H3
InChIKeyULEBRBNUXYBJOF-UHFFFAOYSA-N
XLogP3.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine (CID 56703457) is N-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine is CCOc1c(CNC2CSCCSC2)cccc1OC.
What is the InChIKey of N-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine?
The InChIKey is ULEBRBNUXYBJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S2/c1-3-18-15-12(5-4-6-14(15)17-2)9-16-13-10-19-7-8-20-11-13/h4-6,13,16H,3,7-11H2,1-2H3.
What are the key properties of N-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine?
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine has a molecular weight of 313.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-3-methoxyphenyl)methyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 56703457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).