4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine

C14H29NO2S2 — CID 64611268

IUPAC4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine
SMILESCCCNC1CCC(C)(C)CC1SCCS(C)(=O)=O
InChIInChI=1S/C14H29NO2S2/c1-5-8-15-12-6-7-14(2,3)11-13(12)18-9-10-19(4,16)17/h12-13,15H,5-11H2,1-4H3
InChIKeyLMQANEHBJPHGJN-UHFFFAOYSA-N
MW307.53 g/mol
LogP2.71
Rot. Bonds7

About 4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine

4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine (PubChem CID 64611268) has the molecular formula C14H29NO2S2 and a molecular weight of 307.53 g/mol. Its IUPAC name is 4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine.

Molecular Properties

Compound Name4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine
PubChem CID64611268
Molecular FormulaC14H29NO2S2
Molecular Weight307.53 g/mol
Exact Mass307.16
IUPAC Name4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine
SMILESCCCNC1CCC(C)(C)CC1SCCS(C)(=O)=O
InChIInChI=1S/C14H29NO2S2/c1-5-8-15-12-6-7-14(2,3)11-13(12)18-9-10-19(4,16)17/h12-13,15H,5-11H2,1-4H3
InChIKeyLMQANEHBJPHGJN-UHFFFAOYSA-N
XLogP2.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine?
The IUPAC name of 4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine (CID 64611268) is 4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine.
What is the SMILES notation for 4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine?
The canonical SMILES for 4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine is CCCNC1CCC(C)(C)CC1SCCS(C)(=O)=O.
What is the InChIKey of 4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine?
The InChIKey is LMQANEHBJPHGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S2/c1-5-8-15-12-6-7-14(2,3)11-13(12)18-9-10-19(4,16)17/h12-13,15H,5-11H2,1-4H3.
What are the key properties of 4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine?
4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine has a molecular weight of 307.53 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(2-methylsulfonylethylsulfanyl)-N-propylcyclohexan-1-amine is sourced from PubChem (CID 64611268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).