2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate

C54H108N2O4S4 — CID 161384975

IUPAC2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)(CC)SC(=S)N(CC)CC.CCCCCCCCCCCCCCCCCO.CCN(CC)C(=S)SC(C)(CC)C(=O)O
InChIInChI=1S/C27H53NOS2.C17H36O.C10H19NO2S2/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(29)27(5,7-2)31-26(30)28(8-3)9-4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18;1-5-10(4,8(12)13)15-9(14)11(6-2)7-3/h6-24H2,1-5H3;18H,2-17H2,1H3;5-7H2,1-4H3,(H,12,13)
InChIKeyVSFHKBWKCFKWSB-UHFFFAOYSA-N
MW977.74 g/mol
LogP17.80
Rot. Bonds41

About 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate

2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate (PubChem CID 161384975) has the molecular formula C54H108N2O4S4 and a molecular weight of 977.74 g/mol. Its IUPAC name is 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate
PubChem CID161384975
Molecular FormulaC54H108N2O4S4
Molecular Weight977.74 g/mol
Exact Mass976.72
IUPAC Name2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)(CC)SC(=S)N(CC)CC.CCCCCCCCCCCCCCCCCO.CCN(CC)C(=S)SC(C)(CC)C(=O)O
InChIInChI=1S/C27H53NOS2.C17H36O.C10H19NO2S2/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(29)27(5,7-2)31-26(30)28(8-3)9-4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18;1-5-10(4,8(12)13)15-9(14)11(6-2)7-3/h6-24H2,1-5H3;18H,2-17H2,1H3;5-7H2,1-4H3,(H,12,13)
InChIKeyVSFHKBWKCFKWSB-UHFFFAOYSA-N
XLogP17.80
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.74
LogP ≤ 517.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecane-1,12-diol;dodecanoic acid
CID 87364102
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
N-ethyl-N-(3-hydroxypropyl)decanamide
CID 115771581
N-ethyl-N-(3-hydroxypropyl)heptanamide
CID 115771582
octan-1-ol;2,2,2-trifluoroacetic acid
CID 87098576
1-hydroxydotriacontan-15-one
CID 71420958
butanedioic acid;octadecan-1-ol
CID 174509049
1-hydroxytridecan-7-one
CID 87401341
28-hydroxyoctacosan-7-one
CID 15088059

Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate?
The IUPAC name of 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate (CID 161384975) is 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate.
What is the SMILES notation for 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate?
The canonical SMILES for 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate is CCCCCCCCCCCCCCCCCC(=O)C(C)(CC)SC(=S)N(CC)CC.CCCCCCCCCCCCCCCCCO.CCN(CC)C(=S)SC(C)(CC)C(=O)O.
What is the InChIKey of 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate?
The InChIKey is VSFHKBWKCFKWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NOS2.C17H36O.C10H19NO2S2/c1-6-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(29)27(5,7-2)31-26(30)28(8-3)9-4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18;1-5-10(4,8(12)13)15-9(14)11(6-2)7-3/h6-24H2,1-5H3;18H,2-17H2,1H3;5-7H2,1-4H3,(H,12,13).
What are the key properties of 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate?
2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate has a molecular weight of 977.74 g/mol, XLogP of 17.80, 41 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamothioylsulfanyl)-2-methylbutanoic acid;heptadecan-1-ol;(3-methyl-4-oxohenicosan-3-yl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 161384975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).