4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine

C12H28N2S — CID 116503968

IUPAC4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine
SMILESCCCN(C(C)C)C(CN)CCSCC
InChIInChI=1S/C12H28N2S/c1-5-8-14(11(3)4)12(10-13)7-9-15-6-2/h11-12H,5-10,13H2,1-4H3
InChIKeyZGHDDGFJRWWXOL-UHFFFAOYSA-N
MW232.44 g/mol
LogP2.58
Rot. Bonds9

About 4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine

4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine (PubChem CID 116503968) has the molecular formula C12H28N2S and a molecular weight of 232.44 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine.

Molecular Properties

Compound Name4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine
PubChem CID116503968
Molecular FormulaC12H28N2S
Molecular Weight232.44 g/mol
Exact Mass232.20
IUPAC Name4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine
SMILESCCCN(C(C)C)C(CN)CCSCC
InChIInChI=1S/C12H28N2S/c1-5-8-14(11(3)4)12(10-13)7-9-15-6-2/h11-12H,5-10,13H2,1-4H3
InChIKeyZGHDDGFJRWWXOL-UHFFFAOYSA-N
XLogP2.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine?
The IUPAC name of 4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine (CID 116503968) is 4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine.
What is the SMILES notation for 4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine?
The canonical SMILES for 4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine is CCCN(C(C)C)C(CN)CCSCC.
What is the InChIKey of 4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine?
The InChIKey is ZGHDDGFJRWWXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2S/c1-5-8-14(11(3)4)12(10-13)7-9-15-6-2/h11-12H,5-10,13H2,1-4H3.
What are the key properties of 4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine?
4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine has a molecular weight of 232.44 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-N-propan-2-yl-2-N-propylbutane-1,2-diamine is sourced from PubChem (CID 116503968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).