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

C12H28N2S2 — CID 16727461

IUPACN,N'-bis(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CSC)NCCNC(CC)CSC
InChIInChI=1S/C12H28N2S2/c1-5-11(9-15-3)13-7-8-14-12(6-2)10-16-4/h11-14H,5-10H2,1-4H3
InChIKeySALIGYUNOZOQMI-UHFFFAOYSA-N
MW264.50 g/mol
LogP2.45
Rot. Bonds11

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

N,N'-bis(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine (PubChem CID 16727461) has the molecular formula C12H28N2S2 and a molecular weight of 264.50 g/mol. Its IUPAC name is N,N'-bis(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
PubChem CID16727461
Molecular FormulaC12H28N2S2
Molecular Weight264.50 g/mol
Exact Mass264.17
IUPAC NameN,N'-bis(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CSC)NCCNC(CC)CSC
InChIInChI=1S/C12H28N2S2/c1-5-11(9-15-3)13-7-8-14-12(6-2)10-16-4/h11-14H,5-10H2,1-4H3
InChIKeySALIGYUNOZOQMI-UHFFFAOYSA-N
XLogP2.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.50
LogP ≤ 52.45
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-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The IUPAC name of N,N'-bis(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine (CID 16727461) is N,N'-bis(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine is CCC(CSC)NCCNC(CC)CSC.
What is the InChIKey of N,N'-bis(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The InChIKey is SALIGYUNOZOQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2S2/c1-5-11(9-15-3)13-7-8-14-12(6-2)10-16-4/h11-14H,5-10H2,1-4H3.
What are the key properties of N,N'-bis(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
N,N'-bis(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine has a molecular weight of 264.50 g/mol, XLogP of 2.45, 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-methylsulfanylbutan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 16727461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).