1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene

C12H19N2O3S- — CID 130468524

IUPAC1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene
SMILESO=C(CNS(=O)[O-])NCCCCC1=CCC=CC1
InChIInChI=1S/C12H20N2O3S/c15-12(10-14-18(16)17)13-9-5-4-8-11-6-2-1-3-7-11/h1-2,7,14H,3-6,8-10H2,(H,13,15)(H,16,17)/p-1
InChIKeyFNMHIIRJLXANDI-UHFFFAOYSA-M
MW271.36 g/mol
LogP0.93
Rot. Bonds8

About 1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene

1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene (PubChem CID 130468524) has the molecular formula C12H19N2O3S- and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene.

Molecular Properties

Compound Name1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene
PubChem CID130468524
Molecular FormulaC12H19N2O3S-
Molecular Weight271.36 g/mol
Exact Mass271.11
IUPAC Name1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene
SMILESO=C(CNS(=O)[O-])NCCCCC1=CCC=CC1
InChIInChI=1S/C12H20N2O3S/c15-12(10-14-18(16)17)13-9-5-4-8-11-6-2-1-3-7-11/h1-2,7,14H,3-6,8-10H2,(H,13,15)(H,16,17)/p-1
InChIKeyFNMHIIRJLXANDI-UHFFFAOYSA-M
XLogP0.93
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-cyclohexen-1-yl)ethyl]-N'-propylethanediamide
CID 2888937
N-[2-(1-cyclohexen-1-yl)ethyl]-N'-(3-methylbutyl)ethanediamide
CID 2291103
N-(tert-butyl)-N'-[2-(1-cyclohexen-1-yl)ethyl]ethanediamide
CID 2914644
N-[2-(cyclohexen-1-yl)ethyl]-N'-cyclopentyloxamide
CID 2287078
N1-butyl-N2-(2-(cyclohex-1-en-1-yl)ethyl)oxalamide
CID 21212892
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-oxopiperazin-1-yl)acetamide
CID 8963352
N1-(2-(cyclohex-1-en-1-yl)ethyl)-N2-(2,2,2-trifluoroethyl)oxalamide
CID 45584886
N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 84426041
N-[2-(cyclohex-1-en-1-yl)ethyl]-N'-(prop-2-en-1-yl)ethanediamide
CID 2915018
N-[2-(cyclohex-1-en-1-yl)ethyl]-N'-(2-methylpropyl)ethanediamide
CID 3748694
N-[2-(cyclohex-1-en-1-yl)ethyl]-N'-cyclopropylethanediamide
CID 4039904
1-[4-[2-(Sulfinatoamino)ethylamino]butyl]cyclohexa-1,4-diene
CID 130468527

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene?
The IUPAC name of 1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene (CID 130468524) is 1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene.
What is the SMILES notation for 1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene?
The canonical SMILES for 1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene is O=C(CNS(=O)[O-])NCCCCC1=CCC=CC1.
What is the InChIKey of 1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene?
The InChIKey is FNMHIIRJLXANDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N2O3S/c15-12(10-14-18(16)17)13-9-5-4-8-11-6-2-1-3-7-11/h1-2,7,14H,3-6,8-10H2,(H,13,15)(H,16,17)/p-1.
What are the key properties of 1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene?
1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene has a molecular weight of 271.36 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(sulfinatoamino)acetyl]amino]butyl]cyclohexa-1,4-diene is sourced from PubChem (CID 130468524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).