5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine

C12H27NO2S2 — CID 65128638

IUPAC5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine
SMILESCCCNC(CCCS(C)(=O)=O)CSCCC
InChIInChI=1S/C12H27NO2S2/c1-4-8-13-12(11-16-9-5-2)7-6-10-17(3,14)15/h12-13H,4-11H2,1-3H3
InChIKeyVPEWOJVKTCZICM-UHFFFAOYSA-N
MW281.49 g/mol
LogP2.32
Rot. Bonds11

About 5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine

5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine (PubChem CID 65128638) has the molecular formula C12H27NO2S2 and a molecular weight of 281.49 g/mol. Its IUPAC name is 5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine.

Molecular Properties

Compound Name5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine
PubChem CID65128638
Molecular FormulaC12H27NO2S2
Molecular Weight281.49 g/mol
Exact Mass281.15
IUPAC Name5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine
SMILESCCCNC(CCCS(C)(=O)=O)CSCCC
InChIInChI=1S/C12H27NO2S2/c1-4-8-13-12(11-16-9-5-2)7-6-10-17(3,14)15/h12-13H,4-11H2,1-3H3
InChIKeyVPEWOJVKTCZICM-UHFFFAOYSA-N
XLogP2.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-1-propylsulfanylheptan-2-amine
CID 65129217
4-methylsulfonyl-1-propan-2-ylsulfanyl-N-propylbutan-2-amine
CID 65131331
5-ethylsulfonyl-1-methylsulfonyl-N-propylpentan-2-amine
CID 115646739
1-(1,3-dioxolan-2-yl)-5-methylsulfonyl-N-propylpentan-2-amine
CID 103546496
5-methylsulfonyl-N-propyl-1-(thian-4-yl)pentan-2-amine
CID 105112949
1-(3-chlorophenyl)sulfanyl-5-methylsulfonyl-N-propylpentan-2-amine
CID 66147486
6-methylsulfonyl-1-(oxan-2-yl)-N-propylhexan-3-amine
CID 115820960
5-methylsulfonyl-N-propyl-1-pyridin-4-ylpentan-2-amine
CID 55163915
3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)-N-propylbutan-2-amine
CID 64611891
6-methoxy-1-methylsulfonyl-N-propylhexan-3-amine
CID 65092471
N-ethyl-1-propylsulfanyloctan-2-amine
CID 65128622
1-(2-methylpropylsulfanyl)-N-propylhexan-2-amine
CID 65135368

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine?
The IUPAC name of 5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine (CID 65128638) is 5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine.
What is the SMILES notation for 5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine?
The canonical SMILES for 5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine is CCCNC(CCCS(C)(=O)=O)CSCCC.
What is the InChIKey of 5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine?
The InChIKey is VPEWOJVKTCZICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S2/c1-4-8-13-12(11-16-9-5-2)7-6-10-17(3,14)15/h12-13H,4-11H2,1-3H3.
What are the key properties of 5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine?
5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine has a molecular weight of 281.49 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-N-propyl-1-propylsulfanylpentan-2-amine is sourced from PubChem (CID 65128638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).