4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid

C11H19NO4S2 — CID 118437627

IUPAC4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid
SMILESCCCCOC(=O)NCCOC(=S)CCC(=O)S
InChIInChI=1S/C11H19NO4S2/c1-2-3-7-16-11(14)12-6-8-15-10(18)5-4-9(13)17/h2-8H2,1H3,(H,12,14)(H,13,17)
InChIKeyWIBVSPDLVRYMEI-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.09
Rot. Bonds9

About 4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid

4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid (PubChem CID 118437627) has the molecular formula C11H19NO4S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid.

Molecular Properties

Compound Name4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid
PubChem CID118437627
Molecular FormulaC11H19NO4S2
Molecular Weight293.41 g/mol
Exact Mass293.08
IUPAC Name4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid
SMILESCCCCOC(=O)NCCOC(=S)CCC(=O)S
InChIInChI=1S/C11H19NO4S2/c1-2-3-7-16-11(14)12-6-8-15-10(18)5-4-9(13)17/h2-8H2,1H3,(H,12,14)(H,13,17)
InChIKeyWIBVSPDLVRYMEI-UHFFFAOYSA-N
XLogP2.09
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butyl N-butylcarbamate;molecular hydrogen
CID 142164887
butyl N-[2-(pentanoylamino)ethyl]carbamate
CID 108573829
butyl N-(3-hydroxypropyl)carbamate
CID 57302125
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
octadecyl N-propylcarbamate
CID 175015942
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
butyl N-[2-(2-oxoethoxy)ethyl]carbamate
CID 142734948
azane;octyl N-octylcarbamate
CID 175531380
butyl N-(2-sulfamoylethyl)carbamate
CID 151237062

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid?
The IUPAC name of 4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid (CID 118437627) is 4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid.
What is the SMILES notation for 4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid?
The canonical SMILES for 4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid is CCCCOC(=O)NCCOC(=S)CCC(=O)S.
What is the InChIKey of 4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid?
The InChIKey is WIBVSPDLVRYMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S2/c1-2-3-7-16-11(14)12-6-8-15-10(18)5-4-9(13)17/h2-8H2,1H3,(H,12,14)(H,13,17).
What are the key properties of 4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid?
4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid has a molecular weight of 293.41 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butoxycarbonylamino)ethoxy]-4-sulfanylidenebutanethioic S-acid is sourced from PubChem (CID 118437627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).