2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate

C16H23NO6S3 — CID 91410849

IUPAC2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate
SMILESCC#CC#CC#CSOOO.CCN(CC)C(=S)SC(C)(C)C(=O)O.O
InChIInChI=1S/C9H17NO2S2.C7H4O3S.H2O/c1-5-10(6-2)8(13)14-9(3,4)7(11)12;1-2-3-4-5-6-7-11-10-9-8;/h5-6H2,1-4H3,(H,11,12);8H,1H3;1H2
InChIKeyUNBRGMFGWZHSGE-UHFFFAOYSA-N
MW421.56 g/mol
LogP2.43
Rot. Bonds6

About 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate

2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate (PubChem CID 91410849) has the molecular formula C16H23NO6S3 and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate.

Molecular Properties

Compound Name2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate
PubChem CID91410849
Molecular FormulaC16H23NO6S3
Molecular Weight421.56 g/mol
Exact Mass421.07
IUPAC Name2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate
SMILESCC#CC#CC#CSOOO.CCN(CC)C(=S)SC(C)(C)C(=O)O.O
InChIInChI=1S/C9H17NO2S2.C7H4O3S.H2O/c1-5-10(6-2)8(13)14-9(3,4)7(11)12;1-2-3-4-5-6-7-11-10-9-8;/h5-6H2,1-4H3,(H,11,12);8H,1H3;1H2
InChIKeyUNBRGMFGWZHSGE-UHFFFAOYSA-N
XLogP2.43
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate?
The IUPAC name of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate (CID 91410849) is 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate.
What is the SMILES notation for 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate?
The canonical SMILES for 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate is CC#CC#CC#CSOOO.CCN(CC)C(=S)SC(C)(C)C(=O)O.O.
What is the InChIKey of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate?
The InChIKey is UNBRGMFGWZHSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2.C7H4O3S.H2O/c1-5-10(6-2)8(13)14-9(3,4)7(11)12;1-2-3-4-5-6-7-11-10-9-8;/h5-6H2,1-4H3,(H,11,12);8H,1H3;1H2.
What are the key properties of 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate?
2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate has a molecular weight of 421.56 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamothioylsulfanyl)-2-methylpropanoic acid;1-(trioxidanylsulfanyl)hepta-1,3,5-triyne;hydrate is sourced from PubChem (CID 91410849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).