O-undecan-2-yl sulfamoylmethanethioate

C12H25NO3S2 — CID 175429570

IUPACO-undecan-2-yl sulfamoylmethanethioate
SMILESCCCCCCCCCC(C)OC(=S)S(N)(=O)=O
InChIInChI=1S/C12H25NO3S2/c1-3-4-5-6-7-8-9-10-11(2)16-12(17)18(13,14)15/h11H,3-10H2,1-2H3,(H2,13,14,15)
InChIKeyPHGCDGFVYKTTMX-UHFFFAOYSA-N
MW295.47 g/mol
LogP3.11
Rot. Bonds9

About O-undecan-2-yl sulfamoylmethanethioate

O-undecan-2-yl sulfamoylmethanethioate (PubChem CID 175429570) has the molecular formula C12H25NO3S2 and a molecular weight of 295.47 g/mol. Its IUPAC name is O-undecan-2-yl sulfamoylmethanethioate.

Molecular Properties

Compound NameO-undecan-2-yl sulfamoylmethanethioate
PubChem CID175429570
Molecular FormulaC12H25NO3S2
Molecular Weight295.47 g/mol
Exact Mass295.13
IUPAC NameO-undecan-2-yl sulfamoylmethanethioate
SMILESCCCCCCCCCC(C)OC(=S)S(N)(=O)=O
InChIInChI=1S/C12H25NO3S2/c1-3-4-5-6-7-8-9-10-11(2)16-12(17)18(13,14)15/h11H,3-10H2,1-2H3,(H2,13,14,15)
InChIKeyPHGCDGFVYKTTMX-UHFFFAOYSA-N
XLogP3.11
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

dodecan-2-yl carbamate
CID 87166225
nonan-2-yl carbamate
CID 19093303
sulfuric acid;O-tetradecan-2-ylhydroxylamine
CID 88818461
decan-2-yl 2-hydroxypropanoate
CID 118918104
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
O-octan-2-yl N,N-dimethylcarbamothioate
CID 134886778
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
O-nonan-2-yl N-methylcarbamothioate
CID 3037376
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
hexadecan-2-yl propanoate
CID 154494346

Frequently Asked Questions

What is the IUPAC name of O-undecan-2-yl sulfamoylmethanethioate?
The IUPAC name of O-undecan-2-yl sulfamoylmethanethioate (CID 175429570) is O-undecan-2-yl sulfamoylmethanethioate.
What is the SMILES notation for O-undecan-2-yl sulfamoylmethanethioate?
The canonical SMILES for O-undecan-2-yl sulfamoylmethanethioate is CCCCCCCCCC(C)OC(=S)S(N)(=O)=O.
What is the InChIKey of O-undecan-2-yl sulfamoylmethanethioate?
The InChIKey is PHGCDGFVYKTTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S2/c1-3-4-5-6-7-8-9-10-11(2)16-12(17)18(13,14)15/h11H,3-10H2,1-2H3,(H2,13,14,15).
What are the key properties of O-undecan-2-yl sulfamoylmethanethioate?
O-undecan-2-yl sulfamoylmethanethioate has a molecular weight of 295.47 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-undecan-2-yl sulfamoylmethanethioate is sourced from PubChem (CID 175429570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).