S-methyl N-hexanoylcarbamothioate

C8H15NO2S — CID 14736947

IUPACS-methyl N-hexanoylcarbamothioate
SMILESCCCCCC(=O)NC(=O)SC
InChIInChI=1S/C8H15NO2S/c1-3-4-5-6-7(10)9-8(11)12-2/h3-6H2,1-2H3,(H,9,10,11)
InChIKeyQVSRLOZLLIHIQX-UHFFFAOYSA-N
MW189.28 g/mol
LogP2.17
Rot. Bonds4

About S-methyl N-hexanoylcarbamothioate

S-methyl N-hexanoylcarbamothioate (PubChem CID 14736947) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is S-methyl N-hexanoylcarbamothioate.

Molecular Properties

Compound NameS-methyl N-hexanoylcarbamothioate
PubChem CID14736947
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC NameS-methyl N-hexanoylcarbamothioate
SMILESCCCCCC(=O)NC(=O)SC
InChIInChI=1S/C8H15NO2S/c1-3-4-5-6-7(10)9-8(11)12-2/h3-6H2,1-2H3,(H,9,10,11)
InChIKeyQVSRLOZLLIHIQX-UHFFFAOYSA-N
XLogP2.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methyl N-hexanoylcarbamothioate?
The IUPAC name of S-methyl N-hexanoylcarbamothioate (CID 14736947) is S-methyl N-hexanoylcarbamothioate.
What is the SMILES notation for S-methyl N-hexanoylcarbamothioate?
The canonical SMILES for S-methyl N-hexanoylcarbamothioate is CCCCCC(=O)NC(=O)SC.
What is the InChIKey of S-methyl N-hexanoylcarbamothioate?
The InChIKey is QVSRLOZLLIHIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-3-4-5-6-7(10)9-8(11)12-2/h3-6H2,1-2H3,(H,9,10,11).
What are the key properties of S-methyl N-hexanoylcarbamothioate?
S-methyl N-hexanoylcarbamothioate has a molecular weight of 189.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-hexanoylcarbamothioate is sourced from PubChem (CID 14736947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).