4-sulfanylidenebutyl N-methylcarbamate

C6H11NO2S — CID 22381142

IUPAC4-sulfanylidenebutyl N-methylcarbamate
SMILESCNC(=O)OCCCC=S
InChIInChI=1S/C6H11NO2S/c1-7-6(8)9-4-2-3-5-10/h5H,2-4H2,1H3,(H,7,8)
InChIKeyKPPMLZWXIIOVEC-UHFFFAOYSA-N
MW161.23 g/mol
LogP1.12
Rot. Bonds4

About 4-sulfanylidenebutyl N-methylcarbamate

4-sulfanylidenebutyl N-methylcarbamate (PubChem CID 22381142) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 4-sulfanylidenebutyl N-methylcarbamate.

Molecular Properties

Compound Name4-sulfanylidenebutyl N-methylcarbamate
PubChem CID22381142
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name4-sulfanylidenebutyl N-methylcarbamate
SMILESCNC(=O)OCCCC=S
InChIInChI=1S/C6H11NO2S/c1-7-6(8)9-4-2-3-5-10/h5H,2-4H2,1H3,(H,7,8)
InChIKeyKPPMLZWXIIOVEC-UHFFFAOYSA-N
XLogP1.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(methylcarbamoyloxy)pentyl N-methylcarbamate
CID 59800394
2-sulfanylideneethyl N-methylcarbamate
CID 22381418
5-hydroxypentyl N-methylcarbamate
CID 138694704
octadec-9-enyl N-methylcarbamate
CID 123820501
3-[2-(2-methoxyethoxy)ethoxy]propyl N-methylcarbamate
CID 177295921
4,4-dimethylpentyl N-methylcarbamate;ethane
CID 159375955
ethane;propyl N-methylcarbamate
CID 142560404
2-[[5-[2-(methylcarbamoyloxy)ethylamino]-5-oxopentanoyl]amino]ethyl N-methylcarbamate
CID 20736983
but-3-enyl N-methylcarbamate;hept-1-ene
CID 157391424
3-(2-hydroxyethylsulfanyl)propyl N-methylcarbamate
CID 172550897
5-(methylcarbamoyloxy)-2-methylidenepentanoic acid
CID 87964103
2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate
CID 122630071

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylidenebutyl N-methylcarbamate?
The IUPAC name of 4-sulfanylidenebutyl N-methylcarbamate (CID 22381142) is 4-sulfanylidenebutyl N-methylcarbamate.
What is the SMILES notation for 4-sulfanylidenebutyl N-methylcarbamate?
The canonical SMILES for 4-sulfanylidenebutyl N-methylcarbamate is CNC(=O)OCCCC=S.
What is the InChIKey of 4-sulfanylidenebutyl N-methylcarbamate?
The InChIKey is KPPMLZWXIIOVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-7-6(8)9-4-2-3-5-10/h5H,2-4H2,1H3,(H,7,8).
What are the key properties of 4-sulfanylidenebutyl N-methylcarbamate?
4-sulfanylidenebutyl N-methylcarbamate has a molecular weight of 161.23 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylidenebutyl N-methylcarbamate is sourced from PubChem (CID 22381142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).