ethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide

C21H45NO2S — CID 167448096

IUPACethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide
SMILESCC.CCC(C)(C)CC(C)(C)C(=O)NC(C)(C)CCOC(C)C(C)S
InChIInChI=1S/C19H39NO2S.C2H6/c1-10-17(4,5)13-18(6,7)16(21)20-19(8,9)11-12-22-14(2)15(3)23;1-2/h14-15,23H,10-13H2,1-9H3,(H,20,21);1-2H3
InChIKeyKSPVVZQWGOKPRJ-UHFFFAOYSA-N
MW375.66 g/mol
LogP5.87
Rot. Bonds10

About ethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide

ethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide (PubChem CID 167448096) has the molecular formula C21H45NO2S and a molecular weight of 375.66 g/mol. Its IUPAC name is ethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide.

Molecular Properties

Compound Nameethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide
PubChem CID167448096
Molecular FormulaC21H45NO2S
Molecular Weight375.66 g/mol
Exact Mass375.32
IUPAC Nameethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide
SMILESCC.CCC(C)(C)CC(C)(C)C(=O)NC(C)(C)CCOC(C)C(C)S
InChIInChI=1S/C19H39NO2S.C2H6/c1-10-17(4,5)13-18(6,7)16(21)20-19(8,9)11-12-22-14(2)15(3)23;1-2/h14-15,23H,10-13H2,1-9H3,(H,20,21);1-2H3
InChIKeyKSPVVZQWGOKPRJ-UHFFFAOYSA-N
XLogP5.87
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.66
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide?
The IUPAC name of ethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide (CID 167448096) is ethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide.
What is the SMILES notation for ethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide?
The canonical SMILES for ethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide is CC.CCC(C)(C)CC(C)(C)C(=O)NC(C)(C)CCOC(C)C(C)S.
What is the InChIKey of ethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide?
The InChIKey is KSPVVZQWGOKPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2S.C2H6/c1-10-17(4,5)13-18(6,7)16(21)20-19(8,9)11-12-22-14(2)15(3)23;1-2/h14-15,23H,10-13H2,1-9H3,(H,20,21);1-2H3.
What are the key properties of ethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide?
ethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide has a molecular weight of 375.66 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,4,4-tetramethyl-N-[2-methyl-4-(3-sulfanylbutan-2-yloxy)butan-2-yl]hexanamide is sourced from PubChem (CID 167448096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).