O-octan-2-yl N,N-dimethylcarbamothioate

C11H23NOS — CID 134886778

IUPACO-octan-2-yl N,N-dimethylcarbamothioate
SMILESCCCCCCC(C)OC(=S)N(C)C
InChIInChI=1S/C11H23NOS/c1-5-6-7-8-9-10(2)13-11(14)12(3)4/h10H,5-9H2,1-4H3
InChIKeyMWPMJULBRQLBQM-UHFFFAOYSA-N
MW217.38 g/mol
LogP3.21
Rot. Bonds6

About O-octan-2-yl N,N-dimethylcarbamothioate

O-octan-2-yl N,N-dimethylcarbamothioate (PubChem CID 134886778) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is O-octan-2-yl N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-octan-2-yl N,N-dimethylcarbamothioate
PubChem CID134886778
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC NameO-octan-2-yl N,N-dimethylcarbamothioate
SMILESCCCCCCC(C)OC(=S)N(C)C
InChIInChI=1S/C11H23NOS/c1-5-6-7-8-9-10(2)13-11(14)12(3)4/h10H,5-9H2,1-4H3
InChIKeyMWPMJULBRQLBQM-UHFFFAOYSA-N
XLogP3.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

O-nonan-2-yl N-methylcarbamothioate
CID 3037376
O-hexan-2-yl octanethioate
CID 90473482
pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
O-undecan-2-yl sulfamoylmethanethioate
CID 175429570
dodecan-2-yl carbamate
CID 87166225
hexadecan-2-yl propanoate
CID 154494346
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
[(2S)-dodecan-2-yl] propanoate
CID 162853259
nonan-2-yl carbamate
CID 19093303
octan-2-yl N,N-diethylcarbamate
CID 175430238
nonan-2-yl butanoate
CID 551252

Frequently Asked Questions

What is the IUPAC name of O-octan-2-yl N,N-dimethylcarbamothioate?
The IUPAC name of O-octan-2-yl N,N-dimethylcarbamothioate (CID 134886778) is O-octan-2-yl N,N-dimethylcarbamothioate.
What is the SMILES notation for O-octan-2-yl N,N-dimethylcarbamothioate?
The canonical SMILES for O-octan-2-yl N,N-dimethylcarbamothioate is CCCCCCC(C)OC(=S)N(C)C.
What is the InChIKey of O-octan-2-yl N,N-dimethylcarbamothioate?
The InChIKey is MWPMJULBRQLBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-5-6-7-8-9-10(2)13-11(14)12(3)4/h10H,5-9H2,1-4H3.
What are the key properties of O-octan-2-yl N,N-dimethylcarbamothioate?
O-octan-2-yl N,N-dimethylcarbamothioate has a molecular weight of 217.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-octan-2-yl N,N-dimethylcarbamothioate is sourced from PubChem (CID 134886778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).