N-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine

C13H27NOS — CID 63855985

IUPACN-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine
SMILESCOCCCSC(C)CNC1CCCCC1
InChIInChI=1S/C13H27NOS/c1-12(16-10-6-9-15-2)11-14-13-7-4-3-5-8-13/h12-14H,3-11H2,1-2H3
InChIKeyDPAPVDLYQZXPSD-UHFFFAOYSA-N
MW245.43 g/mol
LogP3.07
Rot. Bonds8

About N-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine

N-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine (PubChem CID 63855985) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is N-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine.

Molecular Properties

Compound NameN-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine
PubChem CID63855985
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameN-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine
SMILESCOCCCSC(C)CNC1CCCCC1
InChIInChI=1S/C13H27NOS/c1-12(16-10-6-9-15-2)11-14-13-7-4-3-5-8-13/h12-14H,3-11H2,1-2H3
InChIKeyDPAPVDLYQZXPSD-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 53.07
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-(3-methoxypropylsulfanyl)propyl]cyclohexanamine?
The IUPAC name of N-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine (CID 63855985) is N-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine.
What is the SMILES notation for N-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine?
The canonical SMILES for N-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine is COCCCSC(C)CNC1CCCCC1.
What is the InChIKey of N-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine?
The InChIKey is DPAPVDLYQZXPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-12(16-10-6-9-15-2)11-14-13-7-4-3-5-8-13/h12-14H,3-11H2,1-2H3.
What are the key properties of N-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine?
N-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine has a molecular weight of 245.43 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxypropylsulfanyl)propyl]cyclohexanamine is sourced from PubChem (CID 63855985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).