4-methylsulfanylbutyl N,N-dimethylcarbamate

C8H17NO2S — CID 123152088

IUPAC4-methylsulfanylbutyl N,N-dimethylcarbamate
SMILESCSCCCCOC(=O)N(C)C
InChIInChI=1S/C8H17NO2S/c1-9(2)8(10)11-6-4-5-7-12-3/h4-7H2,1-3H3
InChIKeyVHEOMJQDCZXBPI-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.83
Rot. Bonds5

About 4-methylsulfanylbutyl N,N-dimethylcarbamate

4-methylsulfanylbutyl N,N-dimethylcarbamate (PubChem CID 123152088) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 4-methylsulfanylbutyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name4-methylsulfanylbutyl N,N-dimethylcarbamate
PubChem CID123152088
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name4-methylsulfanylbutyl N,N-dimethylcarbamate
SMILESCSCCCCOC(=O)N(C)C
InChIInChI=1S/C8H17NO2S/c1-9(2)8(10)11-6-4-5-7-12-3/h4-7H2,1-3H3
InChIKeyVHEOMJQDCZXBPI-UHFFFAOYSA-N
XLogP1.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylbutyl N,N-dimethylcarbamate?
The IUPAC name of 4-methylsulfanylbutyl N,N-dimethylcarbamate (CID 123152088) is 4-methylsulfanylbutyl N,N-dimethylcarbamate.
What is the SMILES notation for 4-methylsulfanylbutyl N,N-dimethylcarbamate?
The canonical SMILES for 4-methylsulfanylbutyl N,N-dimethylcarbamate is CSCCCCOC(=O)N(C)C.
What is the InChIKey of 4-methylsulfanylbutyl N,N-dimethylcarbamate?
The InChIKey is VHEOMJQDCZXBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-9(2)8(10)11-6-4-5-7-12-3/h4-7H2,1-3H3.
What are the key properties of 4-methylsulfanylbutyl N,N-dimethylcarbamate?
4-methylsulfanylbutyl N,N-dimethylcarbamate has a molecular weight of 191.30 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylbutyl N,N-dimethylcarbamate is sourced from PubChem (CID 123152088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).