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

C12H30N2S — CID 143195958

IUPACethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine
SMILESCC.CCN(CC(NC)C(C)(C)C)SC
InChIInChI=1S/C10H24N2S.C2H6/c1-7-12(13-6)8-9(11-5)10(2,3)4;1-2/h9,11H,7-8H2,1-6H3;1-2H3
InChIKeyGHXUDTYQFGCYHV-UHFFFAOYSA-N
MW234.45 g/mol
LogP3.25
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 143195958) has the molecular formula C12H30N2S and a molecular weight of 234.45 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 CID143195958
Molecular FormulaC12H30N2S
Molecular Weight234.45 g/mol
Exact Mass234.21
IUPAC Nameethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine
SMILESCC.CCN(CC(NC)C(C)(C)C)SC
InChIInChI=1S/C10H24N2S.C2H6/c1-7-12(13-6)8-9(11-5)10(2,3)4;1-2/h9,11H,7-8H2,1-6H3;1-2H3
InChIKeyGHXUDTYQFGCYHV-UHFFFAOYSA-N
XLogP3.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.45
LogP ≤ 53.25
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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Related Compounds

ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine
CID 143141924
1-N-ethyl-3-N,4,4-trimethyl-1-N-(2-methylpropyl)pentane-1,3-diamine
CID 62623709
1-N,1-N-bis(2-ethoxyethyl)-2-N,3,3-trimethylbutane-1,2-diamine
CID 82965564
ethane;N-ethyl-N-methylsulfanylethanamine
CID 143371235
ethane;sulfane;1-N,2-N,3,3-tetramethyl-1-N-[methyl(propan-2-yl)amino]sulfanyloxybutane-1,2-diamine
CID 143105512
(3S)-N,2,2-trimethylhexan-3-amine
CID 155282870
N-[3,3-dimethyl-2-(methylamino)butyl]-N-methylpentanamide;ethane
CID 143195893
N-[(2S)-3,3-dimethyl-2-(methylamino)butyl]-N-methylacetamide
CID 89050454
(2S)-1-N-[3-(dimethylamino)propyl]-1-N,2-N,3,3-tetramethylbutane-1,2-diamine
CID 143359866
N-[3,3-dimethyl-2-(methylamino)butyl]-2,2-dimethyl-N-propanoylpropanamide
CID 143195947
1-N-ethyl-2-N,3,3-trimethyl-1-N-naphthalen-1-ylbutane-1,2-diamine
CID 63467287
1-N-cyclopropyl-1-N-ethyl-3-N,4,4-trimethylpentane-1,3-diamine
CID 62624071

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 143195958) 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.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 GHXUDTYQFGCYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N2S.C2H6/c1-7-12(13-6)8-9(11-5)10(2,3)4;1-2/h9,11H,7-8H2,1-6H3;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 234.45 g/mol, XLogP of 3.25, 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 143195958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).