N,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine

C12H28N2O2S2 — CID 16727463

IUPACN,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CS(C)=O)NCCNC(CC)CS(C)=O
InChIInChI=1S/C12H28N2O2S2/c1-5-11(9-17(3)15)13-7-8-14-12(6-2)10-18(4)16/h11-14H,5-10H2,1-4H3
InChIKeyABYGRXIIANRSRM-UHFFFAOYSA-N
MW296.50 g/mol
LogP0.48
Rot. Bonds11

About N,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine

N,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine (PubChem CID 16727463) has the molecular formula C12H28N2O2S2 and a molecular weight of 296.50 g/mol. Its IUPAC name is N,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine
PubChem CID16727463
Molecular FormulaC12H28N2O2S2
Molecular Weight296.50 g/mol
Exact Mass296.16
IUPAC NameN,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CS(C)=O)NCCNC(CC)CS(C)=O
InChIInChI=1S/C12H28N2O2S2/c1-5-11(9-17(3)15)13-7-8-14-12(6-2)10-18(4)16/h11-14H,5-10H2,1-4H3
InChIKeyABYGRXIIANRSRM-UHFFFAOYSA-N
XLogP0.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine?
The IUPAC name of N,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine (CID 16727463) is N,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine is CCC(CS(C)=O)NCCNC(CC)CS(C)=O.
What is the InChIKey of N,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine?
The InChIKey is ABYGRXIIANRSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O2S2/c1-5-11(9-17(3)15)13-7-8-14-12(6-2)10-18(4)16/h11-14H,5-10H2,1-4H3.
What are the key properties of N,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine?
N,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine has a molecular weight of 296.50 g/mol, XLogP of 0.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-methylsulfinylbutan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 16727463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).