ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine

C14H36N2S — CID 143141924

IUPACethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine
SMILESCC.CC.CCN(CC(NC)C(C)(C)C)SC
InChIInChI=1S/C10H24N2S.2C2H6/c1-7-12(13-6)8-9(11-5)10(2,3)4;2*1-2/h9,11H,7-8H2,1-6H3;2*1-2H3
InChIKeyDFPGVROTCQXZIS-UHFFFAOYSA-N
MW264.52 g/mol
LogP4.27
Rot. Bonds5

About ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine

ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine (PubChem CID 143141924) has the molecular formula C14H36N2S and a molecular weight of 264.52 g/mol. Its IUPAC name is ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine.

Molecular Properties

Compound Nameethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine
PubChem CID143141924
Molecular FormulaC14H36N2S
Molecular Weight264.52 g/mol
Exact Mass264.26
IUPAC Nameethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine
SMILESCC.CC.CCN(CC(NC)C(C)(C)C)SC
InChIInChI=1S/C10H24N2S.2C2H6/c1-7-12(13-6)8-9(11-5)10(2,3)4;2*1-2/h9,11H,7-8H2,1-6H3;2*1-2H3
InChIKeyDFPGVROTCQXZIS-UHFFFAOYSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine?
The IUPAC name of ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine (CID 143141924) is ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine.
What is the SMILES notation for ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine?
The canonical SMILES for ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine is CC.CC.CCN(CC(NC)C(C)(C)C)SC.
What is the InChIKey of ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine?
The InChIKey is DFPGVROTCQXZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N2S.2C2H6/c1-7-12(13-6)8-9(11-5)10(2,3)4;2*1-2/h9,11H,7-8H2,1-6H3;2*1-2H3.
What are the key properties of ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine?
ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine has a molecular weight of 264.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine is sourced from PubChem (CID 143141924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).