O-ethyl N-(4-methylsulfinylbutyl)carbamothioate

C8H17NO2S2 — CID 87106440

IUPACO-ethyl N-(4-methylsulfinylbutyl)carbamothioate
SMILESCCOC(=S)NCCCCS(C)=O
InChIInChI=1S/C8H17NO2S2/c1-3-11-8(12)9-6-4-5-7-13(2)10/h3-7H2,1-2H3,(H,9,12)
InChIKeyKTBCEIFTVAYLBW-UHFFFAOYSA-N
MW223.36 g/mol
LogP1.06
Rot. Bonds6

About O-ethyl N-(4-methylsulfinylbutyl)carbamothioate

O-ethyl N-(4-methylsulfinylbutyl)carbamothioate (PubChem CID 87106440) has the molecular formula C8H17NO2S2 and a molecular weight of 223.36 g/mol. Its IUPAC name is O-ethyl N-(4-methylsulfinylbutyl)carbamothioate.

Molecular Properties

Compound NameO-ethyl N-(4-methylsulfinylbutyl)carbamothioate
PubChem CID87106440
Molecular FormulaC8H17NO2S2
Molecular Weight223.36 g/mol
Exact Mass223.07
IUPAC NameO-ethyl N-(4-methylsulfinylbutyl)carbamothioate
SMILESCCOC(=S)NCCCCS(C)=O
InChIInChI=1S/C8H17NO2S2/c1-3-11-8(12)9-6-4-5-7-13(2)10/h3-7H2,1-2H3,(H,9,12)
InChIKeyKTBCEIFTVAYLBW-UHFFFAOYSA-N
XLogP1.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of O-ethyl N-(4-methylsulfinylbutyl)carbamothioate?
The IUPAC name of O-ethyl N-(4-methylsulfinylbutyl)carbamothioate (CID 87106440) is O-ethyl N-(4-methylsulfinylbutyl)carbamothioate.
What is the SMILES notation for O-ethyl N-(4-methylsulfinylbutyl)carbamothioate?
The canonical SMILES for O-ethyl N-(4-methylsulfinylbutyl)carbamothioate is CCOC(=S)NCCCCS(C)=O.
What is the InChIKey of O-ethyl N-(4-methylsulfinylbutyl)carbamothioate?
The InChIKey is KTBCEIFTVAYLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S2/c1-3-11-8(12)9-6-4-5-7-13(2)10/h3-7H2,1-2H3,(H,9,12).
What are the key properties of O-ethyl N-(4-methylsulfinylbutyl)carbamothioate?
O-ethyl N-(4-methylsulfinylbutyl)carbamothioate has a molecular weight of 223.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-(4-methylsulfinylbutyl)carbamothioate is sourced from PubChem (CID 87106440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).