[3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium

C11H22NOS+ — CID 10834105

IUPAC[3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium
SMILESC[S+](C)CCC(=O)NC1CCCCC1
InChIInChI=1S/C11H21NOS/c1-14(2)9-8-11(13)12-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3/p+1
InChIKeyNXOOSGKNXRWCNA-UHFFFAOYSA-O
MW216.37 g/mol
LogP1.70
Rot. Bonds4

About [3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium

[3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium (PubChem CID 10834105) has the molecular formula C11H22NOS+ and a molecular weight of 216.37 g/mol. Its IUPAC name is [3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium.

Molecular Properties

Compound Name[3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium
PubChem CID10834105
Molecular FormulaC11H22NOS+
Molecular Weight216.37 g/mol
Exact Mass216.14
IUPAC Name[3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium
SMILESC[S+](C)CCC(=O)NC1CCCCC1
InChIInChI=1S/C11H21NOS/c1-14(2)9-8-11(13)12-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3/p+1
InChIKeyNXOOSGKNXRWCNA-UHFFFAOYSA-O
XLogP1.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium?
The IUPAC name of [3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium (CID 10834105) is [3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium.
What is the SMILES notation for [3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium?
The canonical SMILES for [3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium is C[S+](C)CCC(=O)NC1CCCCC1.
What is the InChIKey of [3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium?
The InChIKey is NXOOSGKNXRWCNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21NOS/c1-14(2)9-8-11(13)12-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3/p+1.
What are the key properties of [3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium?
[3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium has a molecular weight of 216.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylamino)-3-oxopropyl]-dimethylsulfanium is sourced from PubChem (CID 10834105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).