1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine

C16H25NOS — CID 79222994

IUPAC1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine
SMILESNC1(COCCSc2ccccc2)CCCCCC1
InChIInChI=1S/C16H25NOS/c17-16(10-6-1-2-7-11-16)14-18-12-13-19-15-8-4-3-5-9-15/h3-5,8-9H,1-2,6-7,10-14,17H2
InChIKeyKSNMWSMAVQJUSG-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.85
Rot. Bonds6

About 1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine

1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine (PubChem CID 79222994) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine.

Molecular Properties

Compound Name1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine
PubChem CID79222994
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine
SMILESNC1(COCCSc2ccccc2)CCCCCC1
InChIInChI=1S/C16H25NOS/c17-16(10-6-1-2-7-11-16)14-18-12-13-19-15-8-4-3-5-9-15/h3-5,8-9H,1-2,6-7,10-14,17H2
InChIKeyKSNMWSMAVQJUSG-UHFFFAOYSA-N
XLogP3.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.85
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 1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine?
The IUPAC name of 1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine (CID 79222994) is 1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine.
What is the SMILES notation for 1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine?
The canonical SMILES for 1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine is NC1(COCCSc2ccccc2)CCCCCC1.
What is the InChIKey of 1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine?
The InChIKey is KSNMWSMAVQJUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c17-16(10-6-1-2-7-11-16)14-18-12-13-19-15-8-4-3-5-9-15/h3-5,8-9H,1-2,6-7,10-14,17H2.
What are the key properties of 1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine?
1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine has a molecular weight of 279.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylsulfanylethoxymethyl)cycloheptan-1-amine is sourced from PubChem (CID 79222994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).