N-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine

C14H27NOS — CID 62991067

IUPACN-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine
SMILESC1CCCC(NCCSC2CCOCC2)CC1
InChIInChI=1S/C14H27NOS/c1-2-4-6-13(5-3-1)15-9-12-17-14-7-10-16-11-8-14/h13-15H,1-12H2
InChIKeyIWHDZAUCQUUOFE-UHFFFAOYSA-N
MW257.44 g/mol
LogP3.21
Rot. Bonds5

About N-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine

N-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine (PubChem CID 62991067) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is N-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine.

Molecular Properties

Compound NameN-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine
PubChem CID62991067
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC NameN-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine
SMILESC1CCCC(NCCSC2CCOCC2)CC1
InChIInChI=1S/C14H27NOS/c1-2-4-6-13(5-3-1)15-9-12-17-14-7-10-16-11-8-14/h13-15H,1-12H2
InChIKeyIWHDZAUCQUUOFE-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine?
The IUPAC name of N-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine (CID 62991067) is N-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine.
What is the SMILES notation for N-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine?
The canonical SMILES for N-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine is C1CCCC(NCCSC2CCOCC2)CC1.
What is the InChIKey of N-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine?
The InChIKey is IWHDZAUCQUUOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS/c1-2-4-6-13(5-3-1)15-9-12-17-14-7-10-16-11-8-14/h13-15H,1-12H2.
What are the key properties of N-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine?
N-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine has a molecular weight of 257.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxan-4-ylsulfanyl)ethyl]cycloheptanamine is sourced from PubChem (CID 62991067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).