11-(dimethylcarbamothioylsulfanyl)undecanoic acid

C14H27NO2S2 — CID 15448416

IUPAC11-(dimethylcarbamothioylsulfanyl)undecanoic acid
SMILESCN(C)C(=S)SCCCCCCCCCCC(=O)O
InChIInChI=1S/C14H27NO2S2/c1-15(2)14(18)19-12-10-8-6-4-3-5-7-9-11-13(16)17/h3-12H2,1-2H3,(H,16,17)
InChIKeyBDCMWCKGNHZDSK-UHFFFAOYSA-N
MW305.51 g/mol
LogP4.16
Rot. Bonds11

About 11-(dimethylcarbamothioylsulfanyl)undecanoic acid

11-(dimethylcarbamothioylsulfanyl)undecanoic acid (PubChem CID 15448416) has the molecular formula C14H27NO2S2 and a molecular weight of 305.51 g/mol. Its IUPAC name is 11-(dimethylcarbamothioylsulfanyl)undecanoic acid.

Molecular Properties

Compound Name11-(dimethylcarbamothioylsulfanyl)undecanoic acid
PubChem CID15448416
Molecular FormulaC14H27NO2S2
Molecular Weight305.51 g/mol
Exact Mass305.15
IUPAC Name11-(dimethylcarbamothioylsulfanyl)undecanoic acid
SMILESCN(C)C(=S)SCCCCCCCCCCC(=O)O
InChIInChI=1S/C14H27NO2S2/c1-15(2)14(18)19-12-10-8-6-4-3-5-7-9-11-13(16)17/h3-12H2,1-2H3,(H,16,17)
InChIKeyBDCMWCKGNHZDSK-UHFFFAOYSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

pentyl N,N-dimethylcarbamodithioate
CID 174553292
6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid
CID 57323768
18-ethoxycarbothioylsulfanyloctadecanoic acid
CID 44542132
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
9-[dithiocarboxy(methyl)amino]nonanoic acid
CID 132584714
methanol;tridecanedioic acid
CID 175511493
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
tridecanedioic acid;undecanedioic acid
CID 158333715
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248

Frequently Asked Questions

What is the IUPAC name of 11-(dimethylcarbamothioylsulfanyl)undecanoic acid?
The IUPAC name of 11-(dimethylcarbamothioylsulfanyl)undecanoic acid (CID 15448416) is 11-(dimethylcarbamothioylsulfanyl)undecanoic acid.
What is the SMILES notation for 11-(dimethylcarbamothioylsulfanyl)undecanoic acid?
The canonical SMILES for 11-(dimethylcarbamothioylsulfanyl)undecanoic acid is CN(C)C(=S)SCCCCCCCCCCC(=O)O.
What is the InChIKey of 11-(dimethylcarbamothioylsulfanyl)undecanoic acid?
The InChIKey is BDCMWCKGNHZDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S2/c1-15(2)14(18)19-12-10-8-6-4-3-5-7-9-11-13(16)17/h3-12H2,1-2H3,(H,16,17).
What are the key properties of 11-(dimethylcarbamothioylsulfanyl)undecanoic acid?
11-(dimethylcarbamothioylsulfanyl)undecanoic acid has a molecular weight of 305.51 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(dimethylcarbamothioylsulfanyl)undecanoic acid is sourced from PubChem (CID 15448416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).