O-nonan-2-yl N-methylcarbamothioate

C11H23NOS — CID 3037376

IUPACO-nonan-2-yl N-methylcarbamothioate
SMILESCCCCCCCC(C)OC(=S)NC
InChIInChI=1S/C11H23NOS/c1-4-5-6-7-8-9-10(2)13-11(14)12-3/h10H,4-9H2,1-3H3,(H,12,14)
InChIKeyVMWVLMZYYOPMCK-UHFFFAOYSA-N
MW217.38 g/mol
LogP3.26
Rot. Bonds7

About O-nonan-2-yl N-methylcarbamothioate

O-nonan-2-yl N-methylcarbamothioate (PubChem CID 3037376) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is O-nonan-2-yl N-methylcarbamothioate.

Molecular Properties

Compound NameO-nonan-2-yl N-methylcarbamothioate
PubChem CID3037376
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC NameO-nonan-2-yl N-methylcarbamothioate
SMILESCCCCCCCC(C)OC(=S)NC
InChIInChI=1S/C11H23NOS/c1-4-5-6-7-8-9-10(2)13-11(14)12-3/h10H,4-9H2,1-3H3,(H,12,14)
InChIKeyVMWVLMZYYOPMCK-UHFFFAOYSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
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-octan-2-yl N,N-dimethylcarbamothioate
CID 134886778
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
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
[(2S)-dodecan-2-yl] propanoate
CID 162853259
nonan-2-yl carbamate
CID 19093303
octan-2-yl N,N-diethylcarbamate
CID 175430238
O-heptyl N-methylcarbamothioate
CID 122425095

Frequently Asked Questions

What is the IUPAC name of O-nonan-2-yl N-methylcarbamothioate?
The IUPAC name of O-nonan-2-yl N-methylcarbamothioate (CID 3037376) is O-nonan-2-yl N-methylcarbamothioate.
What is the SMILES notation for O-nonan-2-yl N-methylcarbamothioate?
The canonical SMILES for O-nonan-2-yl N-methylcarbamothioate is CCCCCCCC(C)OC(=S)NC.
What is the InChIKey of O-nonan-2-yl N-methylcarbamothioate?
The InChIKey is VMWVLMZYYOPMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-4-5-6-7-8-9-10(2)13-11(14)12-3/h10H,4-9H2,1-3H3,(H,12,14).
What are the key properties of O-nonan-2-yl N-methylcarbamothioate?
O-nonan-2-yl N-methylcarbamothioate has a molecular weight of 217.38 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-nonan-2-yl N-methylcarbamothioate is sourced from PubChem (CID 3037376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).